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

C47H54F3N11O6 — CID 177072656

About 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

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 (PubChem CID 177072656) has the molecular formula C47H54F3N11O6 and a molecular weight of 926.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177072656
• Molecular Formula: C47H54F3N11O6
• Molecular Weight: 926.01 g/mol
• Exact Mass: 925.42
• IUPAC Name: 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
• SMILES: COC[C@@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CC[C@@H](OCC#Cc7cccc8c(C9CCC(=O)NC9=O)nn(C9CC9)c78)[C@@H](F)C6)CC5)nc4C(F)F)c3n2)CCO1
• InChI: InChI=1S/C47H54F3N11O6/c1-65-27-32-24-58(19-21-66-32)39-16-18-59-45(53-39)35(22-51-59)47(64)52-37-26-60(55-42(37)44(49)50)30-9-7-28(8-10-30)23-57-17-15-38(36(48)25-57)67-20-3-5-29-4-2-6-33-41(34-13-14-40(62)54-46(34)63)56-61(43(29)33)31-11-12-31/h2,4,6,16,18,22,26,28,30-32,34,36,38,44H,7-15,17,19-21,23-25,27H2,1H3,(H,52,64)(H,54,62,63)/t28?,30?,32-,34?,36-,38+/m0/s1
• InChIKey: VHWSELIOYWLFAV-BUCJUVJPSA-N
• XLogP: 5.38
• TPSA: 175.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.01
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[[(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC[C@@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CC[C@@H](OCC#Cc7cccc8c(C9CCC(=O)NC9=O)nn(C9CC9)c78)[C@@H](F)C6)CC5)nc4C(F)F)c3n2)CCO1.

What is the InChIKey of 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?

The InChIKey is VHWSELIOYWLFAV-BUCJUVJPSA-N. The full InChI is InChI=1S/C47H54F3N11O6/c1-65-27-32-24-58(19-21-66-32)39-16-18-59-45(53-39)35(22-51-59)47(64)52-37-26-60(55-42(37)44(49)50)30-9-7-28(8-10-30)23-57-17-15-38(36(48)25-57)67-20-3-5-29-4-2-6-33-41(34-13-14-40(62)54-46(34)63)56-61(43(29)33)31-11-12-31/h2,4,6,16,18,22,26,28,30-32,34,36,38,44H,7-15,17,19-21,23-25,27H2,1H3,(H,52,64)(H,54,62,63)/t28?,30?,32-,34?,36-,38+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 926.01 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 177072656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).