N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide

C72H64Cl2F8N18O10S2 — CID 161464900

About N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide

N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide (PubChem CID 161464900) has the molecular formula C72H64Cl2F8N18O10S2 and a molecular weight of 1628.44 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide
• PubChem CID: 161464900
• Molecular Formula: C72H64Cl2F8N18O10S2
• Molecular Weight: 1628.44 g/mol
• Exact Mass: 1626.37
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide
• SMILES: COc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(=O)(=O)C5CC5)nn(CC(F)F)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ccc(C4CC4)n3)nc2n1.COc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(=O)(=O)C5CC5)nn(CC(F)F)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ccc(C4CC4)n3)nc2n1
• InChI: InChI=1S/2C36H32ClF4N9O5S/c2*1-55-30-9-6-23-33(43-30)44-35(26(14-18-12-20(38)15-21(39)13-18)42-29(51)17-48-11-10-25(45-48)19-2-3-19)50(36(23)52)27-8-7-24(37)31-32(27)49(16-28(40)41)46-34(31)47-56(53,54)22-4-5-22/h2*6-13,15,19,22,26,28H,2-5,14,16-17H2,1H3,(H,42,51)(H,46,47)/t2*26-/m00/s1
• InChIKey: WCHIEINMPNRORA-ZZTRQEOOSA-N
• XLogP: 10.83
• TPSA: 335.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.44
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide (CID 161464900) is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-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-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide is COc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(=O)(=O)C5CC5)nn(CC(F)F)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ccc(C4CC4)n3)nc2n1.COc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(=O)(=O)C5CC5)nn(CC(F)F)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ccc(C4CC4)n3)nc2n1.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide?

The InChIKey is WCHIEINMPNRORA-ZZTRQEOOSA-N. The full InChI is InChI=1S/2C36H32ClF4N9O5S/c2*1-55-30-9-6-23-33(43-30)44-35(26(14-18-12-20(38)15-21(39)13-18)42-29(51)17-48-11-10-25(45-48)19-2-3-19)50(36(23)52)27-8-7-24(37)31-32(27)49(16-28(40)41)46-34(31)47-56(53,54)22-4-5-22/h2*6-13,15,19,22,26,28H,2-5,14,16-17H2,1H3,(H,42,51)(H,46,47)/t2*26-/m00/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide?

N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide has a molecular weight of 1628.44 g/mol, XLogP of 10.83, 28 rotatable bonds, 4 hydrogen bond donors, and 24 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-methoxy-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide is sourced from PubChem (CID 161464900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).