(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide

C24H26ClF2N5O — CID 129292888

IUPAC(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1
InChIInChI=1S/C24H26ClF2N5O/c25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14/h1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32)/t14-,15-,16+/m0/s1
InChIKeyDAYLUGUQGZTOML-HRCADAONSA-N
MW473.96 g/mol
LogP5.55
Rot. Bonds5

About (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide

(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 129292888) has the molecular formula C24H26ClF2N5O and a molecular weight of 473.96 g/mol. Its IUPAC name is (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
PubChem CID129292888
Molecular FormulaC24H26ClF2N5O
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Name(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1
InChIInChI=1S/C24H26ClF2N5O/c25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14/h1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32)/t14-,15-,16+/m0/s1
InChIKeyDAYLUGUQGZTOML-HRCADAONSA-N
XLogP5.55
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide (CID 129292888) is (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide is O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1.
What is the InChIKey of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is DAYLUGUQGZTOML-HRCADAONSA-N. The full InChI is InChI=1S/C24H26ClF2N5O/c25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14/h1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32)/t14-,15-,16+/m0/s1.
What are the key properties of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 129292888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).