N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide

C26H22FN5O — CID 171520610

IUPACN-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C#N)ccn2)cc1-c1cc(F)c2cc(N)ncc2c1
InChIInChI=1S/C26H22FN5O/c1-15-4-5-19(32-25(33)23-10-18(6-7-30-23)26(2,3)14-28)11-20(15)16-8-17-13-31-24(29)12-21(17)22(27)9-16/h4-13H,1-3H3,(H2,29,31)(H,32,33)
InChIKeyWFKQYGBWVQXELN-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.38
Rot. Bonds4

About N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide

N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide (PubChem CID 171520610) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
PubChem CID171520610
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC NameN-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C#N)ccn2)cc1-c1cc(F)c2cc(N)ncc2c1
InChIInChI=1S/C26H22FN5O/c1-15-4-5-19(32-25(33)23-10-18(6-7-30-23)26(2,3)14-28)11-20(15)16-8-17-13-31-24(29)12-21(17)22(27)9-16/h4-13H,1-3H3,(H2,29,31)(H,32,33)
InChIKeyWFKQYGBWVQXELN-UHFFFAOYSA-N
XLogP5.38
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
CID 171520674
4-(2-cyanopropan-2-yl)-N-[3-[8-fluoro-7-(methylamino)-1,6-naphthyridin-3-yl]-4-methylphenyl]pyridine-2-carboxamide
CID 171520659
4-(2-cyanopropan-2-yl)-N-[3-[7-[ethyl-[(4-methoxyphenyl)methyl]amino]-1,6-naphthyridin-3-yl]-4-methylphenyl]pyridine-2-carboxamide
CID 167511383
N-[4-chloro-3-[7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
CID 167511512
4-(2-cyanopropan-2-yl)-N-[5-[7-(ethylamino)-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]pyridine-2-carboxamide
CID 167511728
N-[3-(7-amino-8-chloro-1,6-naphthyridin-3-yl)-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 171520632
N-[3-[2-(2-amino-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930339
4-(2-cyanopropan-2-yl)-N-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]pyridine-2-carboxamide
CID 167511464
4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide
CID 168930218
N-[4-chloro-2-fluoro-3-[7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
CID 167511769
N-[3-[3-amino-5-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176565448
N-(3-tert-butyl-4-methylphenyl)-4-(2-hydroxypropan-2-yl)pyridine-2-carboxamide
CID 170149403

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide?
The IUPAC name of N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide (CID 171520610) is N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C#N)ccn2)cc1-c1cc(F)c2cc(N)ncc2c1.
What is the InChIKey of N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide?
The InChIKey is WFKQYGBWVQXELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-15-4-5-19(32-25(33)23-10-18(6-7-30-23)26(2,3)14-28)11-20(15)16-8-17-13-31-24(29)12-21(17)22(27)9-16/h4-13H,1-3H3,(H2,29,31)(H,32,33).
What are the key properties of N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide?
N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 171520610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).