3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide

C27H27ClF2N6O3S — CID 129279193

IUPAC3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide
SMILESNCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C27H27ClF2N6O3S/c28-22-14-32-26(34-18-8-6-7-17(13-18)33-25(37)27(29,30)16-31)35-24(22)21-15-36(23-12-5-4-11-20(21)23)40(38,39)19-9-2-1-3-10-19/h1-5,9-12,14-15,17-18H,6-8,13,16,31H2,(H,33,37)(H,32,34,35)/t17-,18+/m0/s1
InChIKeyKTEPFEQEXZRFPY-ZWKOTPCHSA-N
MW589.07 g/mol
LogP4.42
Rot. Bonds8

About 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide

3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide (PubChem CID 129279193) has the molecular formula C27H27ClF2N6O3S and a molecular weight of 589.07 g/mol. Its IUPAC name is 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide.

Molecular Properties

Compound Name3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide
PubChem CID129279193
Molecular FormulaC27H27ClF2N6O3S
Molecular Weight589.07 g/mol
Exact Mass588.15
IUPAC Name3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide
SMILESNCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C27H27ClF2N6O3S/c28-22-14-32-26(34-18-8-6-7-17(13-18)33-25(37)27(29,30)16-31)35-24(22)21-15-36(23-12-5-4-11-20(21)23)40(38,39)19-9-2-1-3-10-19/h1-5,9-12,14-15,17-18H,6-8,13,16,31H2,(H,33,37)(H,32,34,35)/t17-,18+/m0/s1
InChIKeyKTEPFEQEXZRFPY-ZWKOTPCHSA-N
XLogP4.42
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.07
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide?
The IUPAC name of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide (CID 129279193) is 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide.
What is the SMILES notation for 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide?
The canonical SMILES for 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide is NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide?
The InChIKey is KTEPFEQEXZRFPY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H27ClF2N6O3S/c28-22-14-32-26(34-18-8-6-7-17(13-18)33-25(37)27(29,30)16-31)35-24(22)21-15-36(23-12-5-4-11-20(21)23)40(38,39)19-9-2-1-3-10-19/h1-5,9-12,14-15,17-18H,6-8,13,16,31H2,(H,33,37)(H,32,34,35)/t17-,18+/m0/s1.
What are the key properties of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide?
3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide has a molecular weight of 589.07 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide is sourced from PubChem (CID 129279193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).