N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H50F3N11O5 — CID 170024910

About N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)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 170024910) has the molecular formula C46H50F3N11O5 and a molecular weight of 893.97 g/mol. Its IUPAC name is N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)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-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)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: 170024910
• Molecular Formula: C46H50F3N11O5
• Molecular Weight: 893.97 g/mol
• Exact Mass: 893.39
• IUPAC Name: N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCC(c2nn(C3CC3)c3c(C#CCO[C@H]4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)C[C@H]4F)cccc23)C(=O)N1
• InChI: InChI=1S/C46H50F3N11O5/c47-35-23-56(16-14-37(35)64-18-2-4-27-3-1-5-32-40(33-12-13-39(61)53-45(33)62)55-60(42(27)32)29-10-11-29)21-26-6-8-28(9-7-26)59-24-36(41(54-59)43(48)49)51-46(63)34-20-50-58-17-15-38(52-44(34)58)57-22-31-19-30(57)25-65-31/h1,3,5,15,17,20,24,26,28-31,33,35,37,43H,6-14,16,18-19,21-23,25H2,(H,51,63)(H,53,61,62)/t26?,28?,30-,31-,33?,35-,37+/m1/s1
• InChIKey: RRIKDUZHZMNCCB-YUZMNPACSA-N
• XLogP: 5.51
• TPSA: 166.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.97
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)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-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170024910) is N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)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-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)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-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(c2nn(C3CC3)c3c(C#CCO[C@H]4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)C[C@H]4F)cccc23)C(=O)N1.

What is the InChIKey of N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)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 RRIKDUZHZMNCCB-YUZMNPACSA-N. The full InChI is InChI=1S/C46H50F3N11O5/c47-35-23-56(16-14-37(35)64-18-2-4-27-3-1-5-32-40(33-12-13-39(61)53-45(33)62)55-60(42(27)32)29-10-11-29)21-26-6-8-28(9-7-26)59-24-36(41(54-59)43(48)49)51-46(63)34-20-50-58-17-15-38(52-44(34)58)57-22-31-19-30(57)25-65-31/h1,3,5,15,17,20,24,26,28-31,33,35,37,43H,6-14,16,18-19,21-23,25H2,(H,51,63)(H,53,61,62)/t26?,28?,30-,31-,33?,35-,37+/m1/s1.

What are the key properties of N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)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 893.97 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[(3R,4S)-4-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)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 170024910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).