N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide

C46H51Cl2F2N7O5S — CID 142763725

About N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide

N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide (PubChem CID 142763725) has the molecular formula C46H51Cl2F2N7O5S and a molecular weight of 922.93 g/mol. Its IUPAC name is N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
• PubChem CID: 142763725
• Molecular Formula: C46H51Cl2F2N7O5S
• Molecular Weight: 922.93 g/mol
• Exact Mass: 921.30
• IUPAC Name: N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5CCN(C(CF)CF)C5)c(Cl)c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H51Cl2F2N7O5S/c1-46(2)14-12-32(38(22-46)31-6-8-33(47)9-7-31)28-55-16-18-56(19-17-55)34-10-11-37(43(20-34)62-42-5-3-4-41-39(42)26-52-53-41)44(58)54-63(59,60)36-21-40(48)45(51-25-36)61-29-30-13-15-57(27-30)35(23-49)24-50/h3-11,20-21,25-26,30,35H,12-19,22-24,27-29H2,1-2H3,(H,52,53)(H,54,58)
• InChIKey: BMTORDGTHMOBST-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.93
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide?

The IUPAC name of N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide (CID 142763725) is N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide.

What is the SMILES notation for N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide?

The canonical SMILES for N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5CCN(C(CF)CF)C5)c(Cl)c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide?

The InChIKey is BMTORDGTHMOBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51Cl2F2N7O5S/c1-46(2)14-12-32(38(22-46)31-6-8-33(47)9-7-31)28-55-16-18-56(19-17-55)34-10-11-37(43(20-34)62-42-5-3-4-41-39(42)26-52-53-41)44(58)54-63(59,60)36-21-40(48)45(51-25-36)61-29-30-13-15-57(27-30)35(23-49)24-50/h3-11,20-21,25-26,30,35H,12-19,22-24,27-29H2,1-2H3,(H,52,53)(H,54,58).

What are the key properties of N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide?

N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide has a molecular weight of 922.93 g/mol, XLogP of 8.97, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide is sourced from PubChem (CID 142763725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).