1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone

C31H29FN6O — CID 157350474

IUPAC1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone
SMILESCc1cc(C(=O)Cc2cc(C(NCC3CC3)c3ccncc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1
InChIInChI=1S/C31H29FN6O/c1-19-14-28(38(37-19)25-6-4-21-10-13-35-31(33)26(21)17-25)29(39)16-24-15-23(5-7-27(24)32)30(36-18-20-2-3-20)22-8-11-34-12-9-22/h4-15,17,20,30,36H,2-3,16,18H2,1H3,(H2,33,35)
InChIKeyKXEOASPWOJIBBB-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.36
Rot. Bonds9

About 1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone

1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone (PubChem CID 157350474) has the molecular formula C31H29FN6O and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone
PubChem CID157350474
Molecular FormulaC31H29FN6O
Molecular Weight520.61 g/mol
Exact Mass520.24
IUPAC Name1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone
SMILESCc1cc(C(=O)Cc2cc(C(NCC3CC3)c3ccncc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1
InChIInChI=1S/C31H29FN6O/c1-19-14-28(38(37-19)25-6-4-21-10-13-35-31(33)26(21)17-25)29(39)16-24-15-23(5-7-27(24)32)30(36-18-20-2-3-20)22-8-11-34-12-9-22/h4-15,17,20,30,36H,2-3,16,18H2,1H3,(H2,33,35)
InChIKeyKXEOASPWOJIBBB-UHFFFAOYSA-N
XLogP5.36
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 157436344
1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone
CID 159560625
2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 157465490
1-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665806
N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide
CID 158093096
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone
CID 159442038
2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
CID 158048420
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone
CID 158166063
2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 159442039
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone
CID 159012323
2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
CID 157405420

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone?
The IUPAC name of 1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone (CID 157350474) is 1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone is Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3ccncc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.
What is the InChIKey of 1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone?
The InChIKey is KXEOASPWOJIBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O/c1-19-14-28(38(37-19)25-6-4-21-10-13-35-31(33)26(21)17-25)29(39)16-24-15-23(5-7-27(24)32)30(36-18-20-2-3-20)22-8-11-34-12-9-22/h4-15,17,20,30,36H,2-3,16,18H2,1H3,(H2,33,35).
What are the key properties of 1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone?
1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone has a molecular weight of 520.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone is sourced from PubChem (CID 157350474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).