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

C19H18FN3O — CID 164609580

IUPACN-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(F)c3ccncc23)c[nH]c1C(=O)NC1CC1
InChIInChI=1S/C19H18FN3O/c1-11-13(9-22-18(11)19(24)23-14-3-4-14)8-12-2-5-17(20)15-6-7-21-10-16(12)15/h2,5-7,9-10,14,22H,3-4,8H2,1H3,(H,23,24)
InChIKeyYGRHPEHRKKOSHW-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.49
Rot. Bonds4

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

N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide (PubChem CID 164609580) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide
PubChem CID164609580
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC NameN-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(F)c3ccncc23)c[nH]c1C(=O)NC1CC1
InChIInChI=1S/C19H18FN3O/c1-11-13(9-22-18(11)19(24)23-14-3-4-14)8-12-2-5-17(20)15-6-7-21-10-16(12)15/h2,5-7,9-10,14,22H,3-4,8H2,1H3,(H,23,24)
InChIKeyYGRHPEHRKKOSHW-UHFFFAOYSA-N
XLogP3.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide (CID 164609580) is N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide is Cc1c(Cc2ccc(F)c3ccncc23)c[nH]c1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is YGRHPEHRKKOSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-11-13(9-22-18(11)19(24)23-14-3-4-14)8-12-2-5-17(20)15-6-7-21-10-16(12)15/h2,5-7,9-10,14,22H,3-4,8H2,1H3,(H,23,24).
What are the key properties of N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide?
N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 323.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164609580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).