N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C84H91F4N25O9 — CID 167107400

About N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167107400) has the molecular formula C84H91F4N25O9 and a molecular weight of 1670.81 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167107400
• Molecular Formula: C84H91F4N25O9
• Molecular Weight: 1670.81 g/mol
• Exact Mass: 1669.74
• IUPAC Name: N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H]1CN(C[C@@H]2CC[C@@H](n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)C(C3O[C@@H]4C[C@H]3N(c3ccn5ncc(C(=O)Nc6cn(C7CCC(CN8CCN(CC#Cc9cccn%10c(N%11CCC(=O)NC%11=O)cnc9%10)CC8)CC7)nc6C(F)F)c5n3)C4)C2)CC[C@@H]1OCC#Cc1cccn2c(N3CCC(=O)NC3=O)cnc12
• InChI: InChI=1S/C84H91F4N25O9/c1-49-41-103(24-16-65(49)120-33-5-9-53-8-4-23-105-71(40-90-78(53)105)107-26-20-69(115)98-84(107)119)43-51-12-15-63(113-47-62(73(100-113)76(87)88)94-82(117)59-37-91-110-27-17-66(95-79(59)110)108-44-56-35-55(108)48-121-56)58(34-51)74-64-36-57(122-74)45-109(64)67-18-28-111-80(96-67)60(38-92-111)81(116)93-61-46-112(99-72(61)75(85)86)54-13-10-50(11-14-54)42-102-31-29-101(30-32-102)21-2-6-52-7-3-22-104-70(39-89-77(52)104)106-25-19-68(114)97-83(106)118/h3-4,7-8,17-18,22-23,27-28,37-40,46-47,49-51,54-58,63-65,74-76H,10-16,19-21,24-26,29-36,41-45,48H2,1H3,(H,93,116)(H,94,117)(H,97,114,118)(H,98,115,119)/t49-,50?,51+,54?,55+,56+,57+,58?,63+,64+,65-,74?/m0/s1
• InChIKey: BVERYAFZIUTSKT-YULHATDNSA-N
• XLogP: 7.89
• TPSA: 331.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.81
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167107400) is N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H]1CN(C[C@@H]2CC[C@@H](n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)C(C3O[C@@H]4C[C@H]3N(c3ccn5ncc(C(=O)Nc6cn(C7CCC(CN8CCN(CC#Cc9cccn%10c(N%11CCC(=O)NC%11=O)cnc9%10)CC8)CC7)nc6C(F)F)c5n3)C4)C2)CC[C@@H]1OCC#Cc1cccn2c(N3CCC(=O)NC3=O)cnc12.

What is the InChIKey of N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BVERYAFZIUTSKT-YULHATDNSA-N. The full InChI is InChI=1S/C84H91F4N25O9/c1-49-41-103(24-16-65(49)120-33-5-9-53-8-4-23-105-71(40-90-78(53)105)107-26-20-69(115)98-84(107)119)43-51-12-15-63(113-47-62(73(100-113)76(87)88)94-82(117)59-37-91-110-27-17-66(95-79(59)110)108-44-56-35-55(108)48-121-56)58(34-51)74-64-36-57(122-74)45-109(64)67-18-28-111-80(96-67)60(38-92-111)81(116)93-61-46-112(99-72(61)75(85)86)54-13-10-50(11-14-54)42-102-31-29-101(30-32-102)21-2-6-52-7-3-22-104-70(39-89-77(52)104)106-25-19-68(114)97-83(106)118/h3-4,7-8,17-18,22-23,27-28,37-40,46-47,49-51,54-58,63-65,74-76H,10-16,19-21,24-26,29-36,41-45,48H2,1H3,(H,93,116)(H,94,117)(H,97,114,118)(H,98,115,119)/t49-,50?,51+,54?,55+,56+,57+,58?,63+,64+,65-,74?/m0/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1670.81 g/mol, XLogP of 7.89, 20 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[(1R,4R)-2-[(1R,4R)-5-[3-[[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-4-[[(3S,4S)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167107400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).