N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide

C27H27F2N7O — CID 86343472

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCC(F)(F)C5)nc4)nc3C3CC3)ccc12
InChIInChI=1S/C27H27F2N7O/c28-27(29)8-10-35(16-27)23-6-2-18(13-32-23)14-36-15-22(24(34-36)19-3-4-19)26(37)33-12-17-1-5-21-20(11-17)7-9-31-25(21)30/h1-2,5-7,9,11,13,15,19H,3-4,8,10,12,14,16H2,(H2,30,31)(H,33,37)
InChIKeyJPOJBUJCQDGKSB-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.11
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide (PubChem CID 86343472) has the molecular formula C27H27F2N7O and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide
PubChem CID86343472
Molecular FormulaC27H27F2N7O
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCC(F)(F)C5)nc4)nc3C3CC3)ccc12
InChIInChI=1S/C27H27F2N7O/c28-27(29)8-10-35(16-27)23-6-2-18(13-32-23)14-36-15-22(24(34-36)19-3-4-19)26(37)33-12-17-1-5-21-20(11-17)7-9-31-25(21)30/h1-2,5-7,9,11,13,15,19H,3-4,8,10,12,14,16H2,(H2,30,31)(H,33,37)
InChIKeyJPOJBUJCQDGKSB-UHFFFAOYSA-N
XLogP4.11
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 132056570
(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
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2,3-Dihydro-1-(5-methyl-1-phenylpyrazol4-yl carbonyl)-8-(4methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
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N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide
CID 138585697
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565
8-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
CID 137175122

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide (CID 86343472) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCC(F)(F)C5)nc4)nc3C3CC3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The InChIKey is JPOJBUJCQDGKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O/c28-27(29)8-10-35(16-27)23-6-2-18(13-32-23)14-36-15-22(24(34-36)19-3-4-19)26(37)33-12-17-1-5-21-20(11-17)7-9-31-25(21)30/h1-2,5-7,9,11,13,15,19H,3-4,8,10,12,14,16H2,(H2,30,31)(H,33,37).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86343472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).