[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid

C32H27ClF2N6O5S — CID 118025473

IUPAC[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC(F)(F)C2)cc1
InChIInChI=1S/C32H27ClF2N6O5S/c33-26-17-36-30(38-22-14-21(15-32(34,35)16-22)37-29(42)19-10-12-20(13-11-19)39-31(43)44)40-28(26)25-18-41(27-9-5-4-8-24(25)27)47(45,46)23-6-2-1-3-7-23/h1-13,17-18,21-22,39H,14-16H2,(H,37,42)(H,43,44)(H,36,38,40)
InChIKeyIOUOQDPMRCHPKN-UHFFFAOYSA-N
MW681.12 g/mol
LogP6.48
Rot. Bonds8

About [4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid

[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid (PubChem CID 118025473) has the molecular formula C32H27ClF2N6O5S and a molecular weight of 681.12 g/mol. Its IUPAC name is [4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid
PubChem CID118025473
Molecular FormulaC32H27ClF2N6O5S
Molecular Weight681.12 g/mol
Exact Mass680.14
IUPAC Name[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC(F)(F)C2)cc1
InChIInChI=1S/C32H27ClF2N6O5S/c33-26-17-36-30(38-22-14-21(15-32(34,35)16-22)37-29(42)19-10-12-20(13-11-19)39-31(43)44)40-28(26)25-18-41(27-9-5-4-8-24(25)27)47(45,46)23-6-2-1-3-7-23/h1-13,17-18,21-22,39H,14-16H2,(H,37,42)(H,43,44)(H,36,38,40)
InChIKeyIOUOQDPMRCHPKN-UHFFFAOYSA-N
XLogP6.48
TPSA155.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid?
The IUPAC name of [4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid (CID 118025473) is [4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid?
The canonical SMILES for [4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid is O=C(O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC(F)(F)C2)cc1.
What is the InChIKey of [4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid?
The InChIKey is IOUOQDPMRCHPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF2N6O5S/c33-26-17-36-30(38-22-14-21(15-32(34,35)16-22)37-29(42)19-10-12-20(13-11-19)39-31(43)44)40-28(26)25-18-41(27-9-5-4-8-24(25)27)47(45,46)23-6-2-1-3-7-23/h1-13,17-18,21-22,39H,14-16H2,(H,37,42)(H,43,44)(H,36,38,40).
What are the key properties of [4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid?
[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid has a molecular weight of 681.12 g/mol, XLogP of 6.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 118025473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).