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

C26H27ClF2N6O2 — CID 118425984

IUPAC(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=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/C26H27ClF2N6O2/c1-2-22(36)35-14-26(28,29)11-21(35)24(37)32-15-6-5-7-16(10-15)33-25-31-13-19(27)23(34-25)18-12-30-20-9-4-3-8-17(18)20/h2-4,8-9,12-13,15-16,21,30H,1,5-7,10-11,14H2,(H,32,37)(H,31,33,34)/t15-,16+,21-/m0/s1
InChIKeyFKSWRZPBNDNVCO-MRUHUIDDSA-N
MW528.99 g/mol
LogP4.54
Rot. Bonds6

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

(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 118425984) has the molecular formula C26H27ClF2N6O2 and a molecular weight of 528.99 g/mol. Its IUPAC name is (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID118425984
Molecular FormulaC26H27ClF2N6O2
Molecular Weight528.99 g/mol
Exact Mass528.19
IUPAC Name(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=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/C26H27ClF2N6O2/c1-2-22(36)35-14-26(28,29)11-21(35)24(37)32-15-6-5-7-16(10-15)33-25-31-13-19(27)23(34-25)18-12-30-20-9-4-3-8-17(18)20/h2-4,8-9,12-13,15-16,21,30H,1,5-7,10-11,14H2,(H,32,37)(H,31,33,34)/t15-,16+,21-/m0/s1
InChIKeyFKSWRZPBNDNVCO-MRUHUIDDSA-N
XLogP4.54
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.99
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-4,4-difluoro-1-prop-2-enoylpyrrolidine-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]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 118425984) is (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoro-1-prop-2-enoylpyrrolidine-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]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=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]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is FKSWRZPBNDNVCO-MRUHUIDDSA-N. The full InChI is InChI=1S/C26H27ClF2N6O2/c1-2-22(36)35-14-26(28,29)11-21(35)24(37)32-15-6-5-7-16(10-15)33-25-31-13-19(27)23(34-25)18-12-30-20-9-4-3-8-17(18)20/h2-4,8-9,12-13,15-16,21,30H,1,5-7,10-11,14H2,(H,32,37)(H,31,33,34)/t15-,16+,21-/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]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 528.99 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]-4,4-difluoro-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118425984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).