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

C49H56F3N11O5 — CID 177072788

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-[2-(cyclopropylmethyl)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-[2-(cyclopropylmethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 177072788) has the molecular formula C49H56F3N11O5 and a molecular weight of 936.05 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-[2-(cyclopropylmethyl)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-[2-(cyclopropylmethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 177072788
• Molecular Formula: C49H56F3N11O5
• Molecular Weight: 936.05 g/mol
• Exact Mass: 935.44
• 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-[2-(cyclopropylmethyl)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(N9CCOC(CC%10CC%10)C9)nc78)c(C(F)F)n6)CC5)C[C@H]4F)cccc23)C(=O)N1
• InChI: InChI=1S/C49H56F3N11O5/c50-38-27-59(18-16-40(38)68-21-2-4-31-3-1-5-35-43(36-14-15-42(64)56-48(36)65)58-63(45(31)35)33-12-13-33)25-30-8-10-32(11-9-30)62-28-39(44(57-62)46(51)52)54-49(66)37-24-53-61-19-17-41(55-47(37)61)60-20-22-67-34(26-60)23-29-6-7-29/h1,3,5,17,19,24,28-30,32-34,36,38,40,46H,6-16,18,20-23,25-27H2,(H,54,66)(H,56,64,65)/t30?,32?,34?,36?,38-,40+/m1/s1
• InChIKey: FSDWSECFTHGPJH-LGSZCGLXSA-N
• XLogP: 6.54
• TPSA: 166.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.05
LogP ≤ 5	6.54
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-[2-(cyclopropylmethyl)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-[2-(cyclopropylmethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 177072788) 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-[2-(cyclopropylmethyl)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-[2-(cyclopropylmethyl)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-[2-(cyclopropylmethyl)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(N9CCOC(CC%10CC%10)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-[2-(cyclopropylmethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is FSDWSECFTHGPJH-LGSZCGLXSA-N. The full InChI is InChI=1S/C49H56F3N11O5/c50-38-27-59(18-16-40(38)68-21-2-4-31-3-1-5-35-43(36-14-15-42(64)56-48(36)65)58-63(45(31)35)33-12-13-33)25-30-8-10-32(11-9-30)62-28-39(44(57-62)46(51)52)54-49(66)37-24-53-61-19-17-41(55-47(37)61)60-20-22-67-34(26-60)23-29-6-7-29/h1,3,5,17,19,24,28-30,32-34,36,38,40,46H,6-16,18,20-23,25-27H2,(H,54,66)(H,56,64,65)/t30?,32?,34?,36?,38-,40+/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-[2-(cyclopropylmethyl)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-[2-(cyclopropylmethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 936.05 g/mol, XLogP of 6.54, 13 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-[2-(cyclopropylmethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 177072788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).