N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C51H60F3N13O4 — CID 170025398

IUPACN-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(C2CCN(c3ccn4ncc(C(=O)Nc5cn(C6CCC(CN7CCC8C9NC9(C(F)C7)[C@H]8OCC#Cc7cccc8c(C9CCC(=O)NC9=O)nn(C)c78)CC6)nc5C(F)F)c4n3)CC2)C1
InChIInChI=1S/C51H60F3N13O4/c1-62-25-32(26-62)30-14-19-65(20-15-30)40-17-21-66-48(57-40)37(23-55-66)50(70)56-38-27-67(61-43(38)47(53)54)33-10-8-29(9-11-33)24-64-18-16-36-45-51(59-45,39(52)28-64)46(36)71-22-4-6-31-5-3-7-34-42(60-63(2)44(31)34)35-12-13-41(68)58-49(35)69/h3,5,7,17,21,23,27,29-30,32-33,35-36,39,45-47,59H,8-16,18-20,22,24-26,28H2,1-2H3,(H,56,70)(H,58,68,69)/t29?,33?,35?,36?,39?,45?,46-,51?/m0/s1
InChIKeyCDJSGXWAVPGAQC-HXPCDDOQSA-N
MW976.12 g/mol
LogP4.85
Rot. Bonds11

About N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170025398) has the molecular formula C51H60F3N13O4 and a molecular weight of 976.12 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID170025398
Molecular FormulaC51H60F3N13O4
Molecular Weight976.12 g/mol
Exact Mass975.48
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(C2CCN(c3ccn4ncc(C(=O)Nc5cn(C6CCC(CN7CCC8C9NC9(C(F)C7)[C@H]8OCC#Cc7cccc8c(C9CCC(=O)NC9=O)nn(C)c78)CC6)nc5C(F)F)c4n3)CC2)C1
InChIInChI=1S/C51H60F3N13O4/c1-62-25-32(26-62)30-14-19-65(20-15-30)40-17-21-66-48(57-40)37(23-55-66)50(70)56-38-27-67(61-43(38)47(53)54)33-10-8-29(9-11-33)24-64-18-16-36-45-51(59-45,39(52)28-64)46(36)71-22-4-6-31-5-3-7-34-42(60-63(2)44(31)34)35-12-13-41(68)58-49(35)69/h3,5,7,17,21,23,27,29-30,32-33,35-36,39,45-47,59H,8-16,18-20,22,24-26,28H2,1-2H3,(H,56,70)(H,58,68,69)/t29?,33?,35?,36?,39?,45?,46-,51?/m0/s1
InChIKeyCDJSGXWAVPGAQC-HXPCDDOQSA-N
XLogP4.85
TPSA181.99 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.12
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(difluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072691
N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170026551
N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072602
5-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-N-[1-[4-[[(3S,4R)-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]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072678
N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(3-oxomorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170024981
N-[3-(difluoromethyl)-1-[4-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072693
N-[1-[4-[[(3S,4R)-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-[(2S)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072656
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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072581
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-[2-(cyclopropylmethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072788
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
N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170024688
N-[1-[4-[[4-deuterio-4-[1,1-dideuterio-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072801

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170025398) is N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC(C2CCN(c3ccn4ncc(C(=O)Nc5cn(C6CCC(CN7CCC8C9NC9(C(F)C7)[C@H]8OCC#Cc7cccc8c(C9CCC(=O)NC9=O)nn(C)c78)CC6)nc5C(F)F)c4n3)CC2)C1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CDJSGXWAVPGAQC-HXPCDDOQSA-N. The full InChI is InChI=1S/C51H60F3N13O4/c1-62-25-32(26-62)30-14-19-65(20-15-30)40-17-21-66-48(57-40)37(23-55-66)50(70)56-38-27-67(61-43(38)47(53)54)33-10-8-29(9-11-33)24-64-18-16-36-45-51(59-45,39(52)28-64)46(36)71-22-4-6-31-5-3-7-34-42(60-63(2)44(31)34)35-12-13-41(68)58-49(35)69/h3,5,7,17,21,23,27,29-30,32-33,35-36,39,45-47,59H,8-16,18-20,22,24-26,28H2,1-2H3,(H,56,70)(H,58,68,69)/t29?,33?,35?,36?,39?,45?,46-,51?/m0/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 976.12 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[(2R,10S)-10-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-2-fluoro-4,9-diazatricyclo[5.2.1.01,8]decan-4-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[4-(1-methylazetidin-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170025398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).