(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide

C29H34ClF2N7O2 — CID 129306300

IUPAC(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H34ClF2N7O2/c1-38(2)12-6-11-25(40)39-17-29(31,32)14-24(39)27(41)35-18-7-5-8-19(13-18)36-28-34-16-22(30)26(37-28)21-15-33-23-10-4-3-9-20(21)23/h3-4,6,9-11,15-16,18-19,24,33H,5,7-8,12-14,17H2,1-2H3,(H,35,41)(H,34,36,37)/b11-6+/t18-,19+,24-/m0/s1
InChIKeyRCVZBCRTTDLLPL-ZOMXMDIESA-N
MW586.09 g/mol
LogP4.47
Rot. Bonds8

About (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide

(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 129306300) has the molecular formula C29H34ClF2N7O2 and a molecular weight of 586.09 g/mol. Its IUPAC name is (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID129306300
Molecular FormulaC29H34ClF2N7O2
Molecular Weight586.09 g/mol
Exact Mass585.24
IUPAC Name(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C29H34ClF2N7O2/c1-38(2)12-6-11-25(40)39-17-29(31,32)14-24(39)27(41)35-18-7-5-8-19(13-18)36-28-34-16-22(30)26(37-28)21-15-33-23-10-4-3-9-20(21)23/h3-4,6,9-11,15-16,18-19,24,33H,5,7-8,12-14,17H2,1-2H3,(H,35,41)(H,34,36,37)/b11-6+/t18-,19+,24-/m0/s1
InChIKeyRCVZBCRTTDLLPL-ZOMXMDIESA-N
XLogP4.47
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.09
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 129306300) is (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide is CN(C)C/C=C/C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is RCVZBCRTTDLLPL-ZOMXMDIESA-N. The full InChI is InChI=1S/C29H34ClF2N7O2/c1-38(2)12-6-11-25(40)39-17-29(31,32)14-24(39)27(41)35-18-7-5-8-19(13-18)36-28-34-16-22(30)26(37-28)21-15-33-23-10-4-3-9-20(21)23/h3-4,6,9-11,15-16,18-19,24,33H,5,7-8,12-14,17H2,1-2H3,(H,35,41)(H,34,36,37)/b11-6+/t18-,19+,24-/m0/s1.
What are the key properties of (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide?
(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 586.09 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 129306300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).