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

C30H34F2N8O2 — CID 129306302

IUPAC(2S)-N-[(1S,3R)-3-[[5-cyano-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(C#N)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C30H34F2N8O2/c1-39(2)12-6-11-26(41)40-18-30(31,32)14-25(40)28(42)36-20-7-5-8-21(13-20)37-29-35-16-19(15-33)27(38-29)23-17-34-24-10-4-3-9-22(23)24/h3-4,6,9-11,16-17,20-21,25,34H,5,7-8,12-14,18H2,1-2H3,(H,36,42)(H,35,37,38)/b11-6+/t20-,21+,25-/m0/s1
InChIKeyUBXVCKHRSFQBSD-WVUCOURNSA-N
MW576.65 g/mol
LogP3.69
Rot. Bonds8

About (2S)-N-[(1S,3R)-3-[[5-cyano-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-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 129306302) has the molecular formula C30H34F2N8O2 and a molecular weight of 576.65 g/mol. Its IUPAC name is (2S)-N-[(1S,3R)-3-[[5-cyano-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-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID129306302
Molecular FormulaC30H34F2N8O2
Molecular Weight576.65 g/mol
Exact Mass576.28
IUPAC Name(2S)-N-[(1S,3R)-3-[[5-cyano-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(C#N)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C30H34F2N8O2/c1-39(2)12-6-11-26(41)40-18-30(31,32)14-25(40)28(42)36-20-7-5-8-21(13-20)37-29-35-16-19(15-33)27(38-29)23-17-34-24-10-4-3-9-22(23)24/h3-4,6,9-11,16-17,20-21,25,34H,5,7-8,12-14,18H2,1-2H3,(H,36,42)(H,35,37,38)/b11-6+/t20-,21+,25-/m0/s1
InChIKeyUBXVCKHRSFQBSD-WVUCOURNSA-N
XLogP3.69
TPSA130.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S,3R)-3-[[5-cyano-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-cyano-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-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 129306302) is (2S)-N-[(1S,3R)-3-[[5-cyano-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-cyano-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-cyano-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(C#N)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of (2S)-N-[(1S,3R)-3-[[5-cyano-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 UBXVCKHRSFQBSD-WVUCOURNSA-N. The full InChI is InChI=1S/C30H34F2N8O2/c1-39(2)12-6-11-26(41)40-18-30(31,32)14-25(40)28(42)36-20-7-5-8-21(13-20)37-29-35-16-19(15-33)27(38-29)23-17-34-24-10-4-3-9-22(23)24/h3-4,6,9-11,16-17,20-21,25,34H,5,7-8,12-14,18H2,1-2H3,(H,36,42)(H,35,37,38)/b11-6+/t20-,21+,25-/m0/s1.
What are the key properties of (2S)-N-[(1S,3R)-3-[[5-cyano-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-cyano-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 576.65 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,3R)-3-[[5-cyano-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 129306302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).