N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide

C27H22ClFN6O — CID 73335938

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide
SMILESCc1cc(Nc2cc3cc(C(=O)N[C@@H](c4ccc(Cl)c(F)c4)c4cnn(C)c4)ccc3cn2)ccn1
InChIInChI=1S/C27H22ClFN6O/c1-16-9-22(7-8-30-16)33-25-12-20-10-18(3-4-19(20)13-31-25)27(36)34-26(21-14-32-35(2)15-21)17-5-6-23(28)24(29)11-17/h3-15,26H,1-2H3,(H,34,36)(H,30,31,33)/t26-/m0/s1
InChIKeyPECVAOVILSCLHX-SANMLTNESA-N
MW500.97 g/mol
LogP5.73
Rot. Bonds6

About N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide (PubChem CID 73335938) has the molecular formula C27H22ClFN6O and a molecular weight of 500.97 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide
PubChem CID73335938
Molecular FormulaC27H22ClFN6O
Molecular Weight500.97 g/mol
Exact Mass500.15
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide
SMILESCc1cc(Nc2cc3cc(C(=O)N[C@@H](c4ccc(Cl)c(F)c4)c4cnn(C)c4)ccc3cn2)ccn1
InChIInChI=1S/C27H22ClFN6O/c1-16-9-22(7-8-30-16)33-25-12-20-10-18(3-4-19(20)13-31-25)27(36)34-26(21-14-32-35(2)15-21)17-5-6-23(28)24(29)11-17/h3-15,26H,1-2H3,(H,34,36)(H,30,31,33)/t26-/m0/s1
InChIKeyPECVAOVILSCLHX-SANMLTNESA-N
XLogP5.73
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide (CID 73335938) is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide is Cc1cc(Nc2cc3cc(C(=O)N[C@@H](c4ccc(Cl)c(F)c4)c4cnn(C)c4)ccc3cn2)ccn1.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide?
The InChIKey is PECVAOVILSCLHX-SANMLTNESA-N. The full InChI is InChI=1S/C27H22ClFN6O/c1-16-9-22(7-8-30-16)33-25-12-20-10-18(3-4-19(20)13-31-25)27(36)34-26(21-14-32-35(2)15-21)17-5-6-23(28)24(29)11-17/h3-15,26H,1-2H3,(H,34,36)(H,30,31,33)/t26-/m0/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide?
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide has a molecular weight of 500.97 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide is sourced from PubChem (CID 73335938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).