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

C25H19ClFN7O — CID 170699305

IUPACN-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cn2)cc1F
InChIInChI=1S/C25H19ClFN7O/c1-2-23(35)32-22-8-7-15(9-20(22)27)13-34-14-16(10-30-34)31-25-29-12-19(26)24(33-25)18-11-28-21-6-4-3-5-17(18)21/h2-12,14,28H,1,13H2,(H,32,35)(H,29,31,33)
InChIKeyZQLWSFGGWGUGDK-UHFFFAOYSA-N
MW487.93 g/mol
LogP5.53
Rot. Bonds7

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

N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide (PubChem CID 170699305) has the molecular formula C25H19ClFN7O and a molecular weight of 487.93 g/mol. Its IUPAC name is N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide
PubChem CID170699305
Molecular FormulaC25H19ClFN7O
Molecular Weight487.93 g/mol
Exact Mass487.13
IUPAC NameN-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cn2)cc1F
InChIInChI=1S/C25H19ClFN7O/c1-2-23(35)32-22-8-7-15(9-20(22)27)13-34-14-16(10-30-34)31-25-29-12-19(26)24(33-25)18-11-28-21-6-4-3-5-17(18)21/h2-12,14,28H,1,13H2,(H,32,35)(H,29,31,33)
InChIKeyZQLWSFGGWGUGDK-UHFFFAOYSA-N
XLogP5.53
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 55.53
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-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide (CID 170699305) is N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cn2)cc1F.
What is the InChIKey of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide?
The InChIKey is ZQLWSFGGWGUGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7O/c1-2-23(35)32-22-8-7-15(9-20(22)27)13-34-14-16(10-30-34)31-25-29-12-19(26)24(33-25)18-11-28-21-6-4-3-5-17(18)21/h2-12,14,28H,1,13H2,(H,32,35)(H,29,31,33).
What are the key properties of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide?
N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 487.93 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 170699305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).