N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide

C25H25ClFN7O — CID 135255717

IUPACN-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnn(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C25H25ClFN7O/c1-2-22(35)31-17-11-30-34(14-17)15-25(27)9-7-16(8-10-25)32-24-29-13-20(26)23(33-24)19-12-28-21-6-4-3-5-18(19)21/h2-6,11-14,16,28H,1,7-10,15H2,(H,31,35)(H,29,32,33)
InChIKeyZGVBQZFSGRAURR-UHFFFAOYSA-N
MW493.97 g/mol
LogP5.36
Rot. Bonds7

About N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide

N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 135255717) has the molecular formula C25H25ClFN7O and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide
PubChem CID135255717
Molecular FormulaC25H25ClFN7O
Molecular Weight493.97 g/mol
Exact Mass493.18
IUPAC NameN-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnn(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C25H25ClFN7O/c1-2-22(35)31-17-11-30-34(14-17)15-25(27)9-7-16(8-10-25)32-24-29-13-20(26)23(33-24)19-12-28-21-6-4-3-5-18(19)21/h2-6,11-14,16,28H,1,7-10,15H2,(H,31,35)(H,29,32,33)
InChIKeyZGVBQZFSGRAURR-UHFFFAOYSA-N
XLogP5.36
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide (CID 135255717) is N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cnn(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1.
What is the InChIKey of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is ZGVBQZFSGRAURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O/c1-2-22(35)31-17-11-30-34(14-17)15-25(27)9-7-16(8-10-25)32-24-29-13-20(26)23(33-24)19-12-28-21-6-4-3-5-18(19)21/h2-6,11-14,16,28H,1,7-10,15H2,(H,31,35)(H,29,32,33).
What are the key properties of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide?
N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 493.97 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 135255717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).