(3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H24FN5O2 — CID 25336149

IUPAC(3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@@H]2C(N)=O)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C25H24FN5O2/c1-15-16(2)31(20-9-7-19(26)8-10-20)25(21(15)12-27)29-23(32)14-30-13-18-6-4-3-5-17(18)11-22(30)24(28)33/h3-10,22H,11,13-14H2,1-2H3,(H2,28,33)(H,29,32)/t22-/m1/s1
InChIKeyPAIYJBNPDRYRGP-JOCHJYFZSA-N
MW445.50 g/mol
LogP2.96
Rot. Bonds5

About (3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 25336149) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID25336149
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name(3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@@H]2C(N)=O)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C25H24FN5O2/c1-15-16(2)31(20-9-7-19(26)8-10-20)25(21(15)12-27)29-23(32)14-30-13-18-6-4-3-5-17(18)11-22(30)24(28)33/h3-10,22H,11,13-14H2,1-2H3,(H2,28,33)(H,29,32)/t22-/m1/s1
InChIKeyPAIYJBNPDRYRGP-JOCHJYFZSA-N
XLogP2.96
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24585855
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 35800746
2-[2-[(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42957450
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 25413973
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
CID 46687449
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46679583
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 35802212
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 38215487
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[2-(4-fluorophenyl)morpholin-4-yl]acetamide
CID 46571446
4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37195487
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide
CID 55876063

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 25336149) is (3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1c(C#N)c(NC(=O)CN2Cc3ccccc3C[C@@H]2C(N)=O)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of (3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PAIYJBNPDRYRGP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15-16(2)31(20-9-7-19(26)8-10-20)25(21(15)12-27)29-23(32)14-30-13-18-6-4-3-5-17(18)11-22(30)24(28)33/h3-10,22H,11,13-14H2,1-2H3,(H2,28,33)(H,29,32)/t22-/m1/s1.
What are the key properties of (3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 25336149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).