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

C30H30ClF2N5O — CID 129292882

IUPAC(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1
InChIInChI=1S/C30H30ClF2N5O/c31-25-17-34-29(36-21-8-6-7-20(15-21)35-28(39)19-13-14-30(32,33)16-19)37-27(25)24-18-38(22-9-2-1-3-10-22)26-12-5-4-11-23(24)26/h1-5,9-12,17-21H,6-8,13-16H2,(H,35,39)(H,34,36,37)/t19-,20-,21+/m0/s1
InChIKeyKBCZDWNTHFMNGP-PCCBWWKXSA-N
MW550.05 g/mol
LogP7.02
Rot. Bonds6

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

(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 129292882) has the molecular formula C30H30ClF2N5O and a molecular weight of 550.05 g/mol. Its IUPAC name is (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
PubChem CID129292882
Molecular FormulaC30H30ClF2N5O
Molecular Weight550.05 g/mol
Exact Mass549.21
IUPAC Name(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1
InChIInChI=1S/C30H30ClF2N5O/c31-25-17-34-29(36-21-8-6-7-20(15-21)35-28(39)19-13-14-30(32,33)16-19)37-27(25)24-18-38(22-9-2-1-3-10-22)26-12-5-4-11-23(24)26/h1-5,9-12,17-21H,6-8,13-16H2,(H,35,39)(H,34,36,37)/t19-,20-,21+/m0/s1
InChIKeyKBCZDWNTHFMNGP-PCCBWWKXSA-N
XLogP7.02
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.05
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-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-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide (CID 129292882) is (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-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-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide is O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1.
What is the InChIKey of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is KBCZDWNTHFMNGP-PCCBWWKXSA-N. The full InChI is InChI=1S/C30H30ClF2N5O/c31-25-17-34-29(36-21-8-6-7-20(15-21)35-28(39)19-13-14-30(32,33)16-19)37-27(25)24-18-38(22-9-2-1-3-10-22)26-12-5-4-11-23(24)26/h1-5,9-12,17-21H,6-8,13-16H2,(H,35,39)(H,34,36,37)/t19-,20-,21+/m0/s1.
What are the key properties of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 550.05 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 129292882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).