(2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid

C24H23ClF3N7O2 — CID 67210970

IUPAC(2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid
SMILESCn1ncc2ccc(Nc3ncc(C(F)(F)F)c(NCCCN(Cc4ccccc4Cl)C(=O)O)n3)cc21
InChIInChI=1S/C24H23ClF3N7O2/c1-34-20-11-17(8-7-15(20)12-31-34)32-22-30-13-18(24(26,27)28)21(33-22)29-9-4-10-35(23(36)37)14-16-5-2-3-6-19(16)25/h2-3,5-8,11-13H,4,9-10,14H2,1H3,(H,36,37)(H2,29,30,32,33)
InChIKeyFLULFXJMUFNOCJ-UHFFFAOYSA-N
MW533.94 g/mol
LogP5.76
Rot. Bonds9

About (2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid

(2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid (PubChem CID 67210970) has the molecular formula C24H23ClF3N7O2 and a molecular weight of 533.94 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid
PubChem CID67210970
Molecular FormulaC24H23ClF3N7O2
Molecular Weight533.94 g/mol
Exact Mass533.16
IUPAC Name(2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid
SMILESCn1ncc2ccc(Nc3ncc(C(F)(F)F)c(NCCCN(Cc4ccccc4Cl)C(=O)O)n3)cc21
InChIInChI=1S/C24H23ClF3N7O2/c1-34-20-11-17(8-7-15(20)12-31-34)32-22-30-13-18(24(26,27)28)21(33-22)29-9-4-10-35(23(36)37)14-16-5-2-3-6-19(16)25/h2-3,5-8,11-13H,4,9-10,14H2,1H3,(H,36,37)(H2,29,30,32,33)
InChIKeyFLULFXJMUFNOCJ-UHFFFAOYSA-N
XLogP5.76
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.94
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid?
The IUPAC name of (2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid (CID 67210970) is (2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid.
What is the SMILES notation for (2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid?
The canonical SMILES for (2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid is Cn1ncc2ccc(Nc3ncc(C(F)(F)F)c(NCCCN(Cc4ccccc4Cl)C(=O)O)n3)cc21.
What is the InChIKey of (2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid?
The InChIKey is FLULFXJMUFNOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7O2/c1-34-20-11-17(8-7-15(20)12-31-34)32-22-30-13-18(24(26,27)28)21(33-22)29-9-4-10-35(23(36)37)14-16-5-2-3-6-19(16)25/h2-3,5-8,11-13H,4,9-10,14H2,1H3,(H,36,37)(H2,29,30,32,33).
What are the key properties of (2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid?
(2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid has a molecular weight of 533.94 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamic acid is sourced from PubChem (CID 67210970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).