N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide

C₄₁H₃₈ClF₆N₉O₅S — CID 155924273

About N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 155924273) has the molecular formula C₄₁H₃₈ClF₆N₉O₅S and a molecular weight of 918.32 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 155924273
• Molecular Formula: C₄₁H₃₈ClF₆N₉O₅S
• Molecular Weight: 918.32 g/mol
• Exact Mass: 917.23
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)F)cc1C1CC1)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(N3CCOCC3)ccc2c(=O)n1-c1ccc(Cl)c2c(NS(=O)(=O)C3CC3)nn(CC(F)F)c12
• InChI: InChI=1S/C41H38ClF6N9O5S/c42-28-7-8-32(37-36(28)39(52-56(37)19-34(45)46)53-63(60,61)26-4-5-26)57-40(50-29-17-25(3-6-27(29)41(57)59)54-9-11-62-12-10-54)31(15-21-13-23(43)16-24(44)14-21)49-35(58)20-55-33(22-1-2-22)18-30(51-55)38(47)48/h3,6-8,13-14,16-18,22,26,31,34,38H,1-2,4-5,9-12,15,19-20H2,(H,49,58)(H,52,53)/t31-/m0/s1
• InChIKey: BCVRBGXHUUIZQI-HKBQPEDESA-N
• XLogP: 6.78
• TPSA: 158.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.32
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide (CID 155924273) is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)F)cc1C1CC1)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(N3CCOCC3)ccc2c(=O)n1-c1ccc(Cl)c2c(NS(=O)(=O)C3CC3)nn(CC(F)F)c12.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?

The InChIKey is BCVRBGXHUUIZQI-HKBQPEDESA-N. The full InChI is InChI=1S/C41H38ClF6N9O5S/c42-28-7-8-32(37-36(28)39(52-56(37)19-34(45)46)53-63(60,61)26-4-5-26)57-40(50-29-17-25(3-6-27(29)41(57)59)54-9-11-62-12-10-54)31(15-21-13-23(43)16-24(44)14-21)49-35(58)20-55-33(22-1-2-22)18-30(51-55)38(47)48/h3,6-8,13-14,16-18,22,26,31,34,38H,1-2,4-5,9-12,15,19-20H2,(H,49,58)(H,52,53)/t31-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 918.32 g/mol, XLogP of 6.78, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-morpholin-4-yl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 155924273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155924273 — identifiers, structure, computed properties (public domain)

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