N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide

C27H24ClFN6O2 — CID 86712016

IUPACN-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2ccc3cnc(N[C@H]4CCOC[C@H]4F)cc3c2)c2ccc(C#N)c(Cl)c2)cn1
InChIInChI=1S/C27H24ClFN6O2/c1-35-14-21(13-32-35)26(16-2-4-18(11-30)22(28)9-16)34-27(36)17-3-5-19-12-31-25(10-20(19)8-17)33-24-6-7-37-15-23(24)29/h2-5,8-10,12-14,23-24,26H,6-7,15H2,1H3,(H,31,33)(H,34,36)/t23-,24+,26+/m1/s1
InChIKeyQTIYTJHZDSLLBT-USZFVNFHSA-N
MW518.98 g/mol
LogP4.55
Rot. Bonds6

About N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide

N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide (PubChem CID 86712016) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide
PubChem CID86712016
Molecular FormulaC27H24ClFN6O2
Molecular Weight518.98 g/mol
Exact Mass518.16
IUPAC NameN-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2ccc3cnc(N[C@H]4CCOC[C@H]4F)cc3c2)c2ccc(C#N)c(Cl)c2)cn1
InChIInChI=1S/C27H24ClFN6O2/c1-35-14-21(13-32-35)26(16-2-4-18(11-30)22(28)9-16)34-27(36)17-3-5-19-12-31-25(10-20(19)8-17)33-24-6-7-37-15-23(24)29/h2-5,8-10,12-14,23-24,26H,6-7,15H2,1H3,(H,31,33)(H,34,36)/t23-,24+,26+/m1/s1
InChIKeyQTIYTJHZDSLLBT-USZFVNFHSA-N
XLogP4.55
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide?
The IUPAC name of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide (CID 86712016) is N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide is Cn1cc([C@@H](NC(=O)c2ccc3cnc(N[C@H]4CCOC[C@H]4F)cc3c2)c2ccc(C#N)c(Cl)c2)cn1.
What is the InChIKey of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide?
The InChIKey is QTIYTJHZDSLLBT-USZFVNFHSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c1-35-14-21(13-32-35)26(16-2-4-18(11-30)22(28)9-16)34-27(36)17-3-5-19-12-31-25(10-20(19)8-17)33-24-6-7-37-15-23(24)29/h2-5,8-10,12-14,23-24,26H,6-7,15H2,1H3,(H,31,33)(H,34,36)/t23-,24+,26+/m1/s1.
What are the key properties of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide?
N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide has a molecular weight of 518.98 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide is sourced from PubChem (CID 86712016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).