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

C28H33ClF2N8O2 — CID 129306102

IUPAC(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-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(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C28H33ClF2N8O2/c1-38(2)12-6-11-23(40)39-16-28(30,31)14-22(39)26(41)33-17-7-5-8-18(13-17)34-27-32-15-20(29)25(35-27)24-19-9-3-4-10-21(19)36-37-24/h3-4,6,9-11,15,17-18,22H,5,7-8,12-14,16H2,1-2H3,(H,33,41)(H,36,37)(H,32,34,35)/b11-6+/t17-,18+,22-/m0/s1
InChIKeyGGPFBJIWSNWIGM-UNESPEQWSA-N
MW587.08 g/mol
LogP3.87
Rot. Bonds8

About (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-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-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 129306102) has the molecular formula C28H33ClF2N8O2 and a molecular weight of 587.08 g/mol. Its IUPAC name is (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-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-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID129306102
Molecular FormulaC28H33ClF2N8O2
Molecular Weight587.08 g/mol
Exact Mass586.24
IUPAC Name(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-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(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C28H33ClF2N8O2/c1-38(2)12-6-11-23(40)39-16-28(30,31)14-22(39)26(41)33-17-7-5-8-18(13-17)34-27-32-15-20(29)25(35-27)24-19-9-3-4-10-21(19)36-37-24/h3-4,6,9-11,15,17-18,22H,5,7-8,12-14,16H2,1-2H3,(H,33,41)(H,36,37)(H,32,34,35)/b11-6+/t17-,18+,22-/m0/s1
InChIKeyGGPFBJIWSNWIGM-UNESPEQWSA-N
XLogP3.87
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.08
LogP ≤ 53.87
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-chloro-4-(1H-indazol-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-indazol-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-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 129306102) is (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-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-indazol-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-indazol-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(-c3n[nH]c4ccccc34)n2)C1.
What is the InChIKey of (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is GGPFBJIWSNWIGM-UNESPEQWSA-N. The full InChI is InChI=1S/C28H33ClF2N8O2/c1-38(2)12-6-11-23(40)39-16-28(30,31)14-22(39)26(41)33-17-7-5-8-18(13-17)34-27-32-15-20(29)25(35-27)24-19-9-3-4-10-21(19)36-37-24/h3-4,6,9-11,15,17-18,22H,5,7-8,12-14,16H2,1-2H3,(H,33,41)(H,36,37)(H,32,34,35)/b11-6+/t17-,18+,22-/m0/s1.
What are the key properties of (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-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-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 587.08 g/mol, XLogP of 3.87, 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-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 129306102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).