4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide

C20H19FN6O — CID 164610628

IUPAC4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(F)c3ccncc23)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C20H19FN6O/c1-11-14(7-13-3-4-17(21)15-5-6-22-9-16(13)15)8-23-18(11)20(28)26-12(2)19-24-10-25-27-19/h3-6,8-10,12,23H,7H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyDOMHXDCTPFRMAY-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.21
Rot. Bonds5

About 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide

4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 164610628) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID164610628
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(F)c3ccncc23)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C20H19FN6O/c1-11-14(7-13-3-4-17(21)15-5-6-22-9-16(13)15)8-23-18(11)20(28)26-12(2)19-24-10-25-27-19/h3-6,8-10,12,23H,7H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyDOMHXDCTPFRMAY-UHFFFAOYSA-N
XLogP3.21
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507889
(R)-N-(1-(4-fluorophenyl)ethyl)-3-(2-(isoquinolin-3-yl)-1H-imidazol-5-yl)benzamide
CID 16739062
4-[1-[3-cyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 156500036
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 156500079
4-[1-[6-(difluoromethyl)-3-pyridinyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 156500169
4-[1-[3-fluoro-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 156791533
3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 155908677
3-(3-fluoro-2-pyridinyl)-5-(5-methyl-2-pyridinyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 145967718
3-(3-fluoro-2-pyridinyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 145970231
3-(1H-imidazol-2-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 145990004
3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164609361
4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164610500

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 164610628) is 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is Cc1c(Cc2ccc(F)c3ccncc23)c[nH]c1C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is DOMHXDCTPFRMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-11-14(7-13-3-4-17(21)15-5-6-22-9-16(13)15)8-23-18(11)20(28)26-12(2)19-24-10-25-27-19/h3-6,8-10,12,23H,7H2,1-2H3,(H,26,28)(H,24,25,27).
What are the key properties of 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164610628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).