N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

C27H25F2N7O2 — CID 121366383

IUPACN-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3cc(F)cn3)cc2)cc1C(=O)NCc1cc2ccnc(N)c2cc1F
InChIInChI=1S/C27H25F2N7O2/c1-38-16-25-23(27(37)32-10-20-8-19-6-7-31-26(30)22(19)9-24(20)29)15-36(34-25)13-18-4-2-17(3-5-18)12-35-14-21(28)11-33-35/h2-9,11,14-15H,10,12-13,16H2,1H3,(H2,30,31)(H,32,37)
InChIKeyJLLGQZMTROSJBK-UHFFFAOYSA-N
MW517.54 g/mol
LogP3.66
Rot. Bonds9

About N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (PubChem CID 121366383) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
PubChem CID121366383
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC NameN-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3cc(F)cn3)cc2)cc1C(=O)NCc1cc2ccnc(N)c2cc1F
InChIInChI=1S/C27H25F2N7O2/c1-38-16-25-23(27(37)32-10-20-8-19-6-7-31-26(30)22(19)9-24(20)29)15-36(34-25)13-18-4-2-17(3-5-18)12-35-14-21(28)11-33-35/h2-9,11,14-15H,10,12-13,16H2,1H3,(H2,30,31)(H,32,37)
InChIKeyJLLGQZMTROSJBK-UHFFFAOYSA-N
XLogP3.66
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (CID 121366383) is N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3cc(F)cn3)cc2)cc1C(=O)NCc1cc2ccnc(N)c2cc1F.
What is the InChIKey of N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
The InChIKey is JLLGQZMTROSJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-38-16-25-23(27(37)32-10-20-8-19-6-7-31-26(30)22(19)9-24(20)29)15-36(34-25)13-18-4-2-17(3-5-18)12-35-14-21(28)11-33-35/h2-9,11,14-15H,10,12-13,16H2,1H3,(H2,30,31)(H,32,37).
What are the key properties of N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121366383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).