5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide

C21H21FN4O3 — CID 163227747

IUPAC5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)NC2CC2)cc1-c1cnc(N2C[C@@H](O)[C@@H](O)C2)c(C#N)c1
InChIInChI=1S/C21H21FN4O3/c1-11-4-17(22)16(21(29)25-14-2-3-14)6-15(11)13-5-12(7-23)20(24-8-13)26-9-18(27)19(28)10-26/h4-6,8,14,18-19,27-28H,2-3,9-10H2,1H3,(H,25,29)/t18-,19+
InChIKeyUGRIQMIXUHUOPU-KDURUIRLSA-N
MW396.42 g/mol
LogP1.50
Rot. Bonds4

About 5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide

5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide (PubChem CID 163227747) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
PubChem CID163227747
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)NC2CC2)cc1-c1cnc(N2C[C@@H](O)[C@@H](O)C2)c(C#N)c1
InChIInChI=1S/C21H21FN4O3/c1-11-4-17(22)16(21(29)25-14-2-3-14)6-15(11)13-5-12(7-23)20(24-8-13)26-9-18(27)19(28)10-26/h4-6,8,14,18-19,27-28H,2-3,9-10H2,1H3,(H,25,29)/t18-,19+
InChIKeyUGRIQMIXUHUOPU-KDURUIRLSA-N
XLogP1.50
TPSA109.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-cyano-6-[[(2R)-2-hydroxybutyl]amino]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
CID 163227738
N-cyclopropyl-2-fluoro-5-[6-[[1,1,1,3,3,3-hexadeuterio-2-(hydroxymethyl)propan-2-yl]amino]-5-[1-(trideuteriomethyl)pyrazol-4-yl]-3-pyridinyl]-4-methylbenzamide
CID 163227824
N-cyclopropyl-2-fluoro-5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(1,3-oxazol-5-yl)-3-pyridinyl]-4-methylbenzamide
CID 163227561
4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 78324431
N-cyclopropyl-5-[1-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide
CID 134335693
(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 130380480
(6R)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 130380509
N-cyclobutyl-2-fluoro-5-hydroxy-4-methylbenzamide
CID 171906052
2,5-difluoro-N-(4-methoxycyclohexyl)-4-methylbenzamide
CID 136547195
N-[3-(5-cyano-6-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-methylsulfonylbenzamide
CID 130405118
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-N-[2-(methylamino)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 134328512

Frequently Asked Questions

What is the IUPAC name of 5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide?
The IUPAC name of 5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide (CID 163227747) is 5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide.
What is the SMILES notation for 5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide?
The canonical SMILES for 5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)NC2CC2)cc1-c1cnc(N2C[C@@H](O)[C@@H](O)C2)c(C#N)c1.
What is the InChIKey of 5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide?
The InChIKey is UGRIQMIXUHUOPU-KDURUIRLSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-11-4-17(22)16(21(29)25-14-2-3-14)6-15(11)13-5-12(7-23)20(24-8-13)26-9-18(27)19(28)10-26/h4-6,8,14,18-19,27-28H,2-3,9-10H2,1H3,(H,25,29)/t18-,19+.
What are the key properties of 5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide?
5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide has a molecular weight of 396.42 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-cyano-6-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-pyridinyl]-N-cyclopropyl-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 163227747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).