N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C50H56F3N11O4 — CID 170025390

About N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170025390) has the molecular formula C50H56F3N11O4 and a molecular weight of 932.06 g/mol. Its IUPAC name is N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170025390
• Molecular Formula: C50H56F3N11O4
• Molecular Weight: 932.06 g/mol
• Exact Mass: 931.45
• IUPAC Name: N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1CN(CC2CCC(n3cc(NC(=O)c4cnn5ccc(N6CC(CC7CC7)C6)nc45)c(C(F)F)n3)CC2)CC2C(F)C12OCC#Cc1cccc2c(C3CCC(=O)NC3=O)nn(C3CC3)c12
• InChI: InChI=1S/C50H56F3N11O4/c1-28-22-60(26-38-45(51)50(28,38)68-19-3-5-32-4-2-6-35-42(36-15-16-41(65)57-48(36)66)59-64(44(32)35)34-13-14-34)23-30-9-11-33(12-10-30)63-27-39(43(58-63)46(52)53)55-49(67)37-21-54-62-18-17-40(56-47(37)62)61-24-31(25-61)20-29-7-8-29/h2,4,6,17-18,21,27-31,33-34,36,38,45-46H,7-16,19-20,22-26H2,1H3,(H,55,67)(H,57,65,66)
• InChIKey: NCOZVHSAFRUIIQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 156.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.06
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170025390) is N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1CN(CC2CCC(n3cc(NC(=O)c4cnn5ccc(N6CC(CC7CC7)C6)nc45)c(C(F)F)n3)CC2)CC2C(F)C12OCC#Cc1cccc2c(C3CCC(=O)NC3=O)nn(C3CC3)c12.

What is the InChIKey of N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NCOZVHSAFRUIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F3N11O4/c1-28-22-60(26-38-45(51)50(28,38)68-19-3-5-32-4-2-6-35-42(36-15-16-41(65)57-48(36)66)59-64(44(32)35)34-13-14-34)23-30-9-11-33(12-10-30)63-27-39(43(58-63)46(52)53)55-49(67)37-21-54-62-18-17-40(56-47(37)62)61-24-31(25-61)20-29-7-8-29/h2,4,6,17-18,21,27-31,33-34,36,38,45-46H,7-16,19-20,22-26H2,1H3,(H,55,67)(H,57,65,66).

What are the key properties of N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 932.06 g/mol, XLogP of 7.01, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[6-[3-[1-cyclopropyl-3-(2,6-dioxopiperidin-3-yl)indazol-7-yl]prop-2-ynoxy]-7-fluoro-5-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[3-(cyclopropylmethyl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170025390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).