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

C46H52F3N11O6 — CID 177072581

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-[(2R)-2-(hydroxymethyl)morpholin-4-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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 177072581) has the molecular formula C46H52F3N11O6 and a molecular weight of 911.99 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-[(2R)-2-(hydroxymethyl)morpholin-4-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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 177072581
• Molecular Formula: C46H52F3N11O6
• Molecular Weight: 911.99 g/mol
• Exact Mass: 911.41
• 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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCC(c2nn(C3CC3)c3c(C#CCO[C@H]4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCO[C@@H](CO)C9)nc78)c(C(F)F)n6)CC5)C[C@H]4F)cccc23)C(=O)N1
• InChI: InChI=1S/C46H52F3N11O6/c47-35-24-56(16-14-37(35)66-19-2-4-28-3-1-5-32-40(33-12-13-39(62)53-45(33)63)55-60(42(28)32)30-10-11-30)22-27-6-8-29(9-7-27)59-25-36(41(54-59)43(48)49)51-46(64)34-21-50-58-17-15-38(52-44(34)58)57-18-20-65-31(23-57)26-61/h1,3,5,15,17,21,25,27,29-31,33,35,37,43,61H,6-14,16,18-20,22-24,26H2,(H,51,64)(H,53,62,63)/t27?,29?,31-,33?,35-,37+/m1/s1
• InChIKey: WKJKNSDKRZGZEC-DCRNGREYSA-N
• XLogP: 4.73
• TPSA: 186.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.99
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
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-[[(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?

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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 177072581) 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-[(2R)-2-(hydroxymethyl)morpholin-4-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-[(2R)-2-(hydroxymethyl)morpholin-4-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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(c2nn(C3CC3)c3c(C#CCO[C@H]4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCO[C@@H](CO)C9)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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WKJKNSDKRZGZEC-DCRNGREYSA-N. The full InChI is InChI=1S/C46H52F3N11O6/c47-35-24-56(16-14-37(35)66-19-2-4-28-3-1-5-32-40(33-12-13-39(62)53-45(33)63)55-60(42(28)32)30-10-11-30)22-27-6-8-29(9-7-27)59-25-36(41(54-59)43(48)49)51-46(64)34-21-50-58-17-15-38(52-44(34)58)57-18-20-65-31(23-57)26-61/h1,3,5,15,17,21,25,27,29-31,33,35,37,43,61H,6-14,16,18-20,22-24,26H2,(H,51,64)(H,53,62,63)/t27?,29?,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-[(2R)-2-(hydroxymethyl)morpholin-4-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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 911.99 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 15 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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 177072581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).