N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide

C25H30F2N6O — CID 176570500

IUPACN-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide
SMILESCCNC(=O)c1cc(-n2cc(-c3cncc(NC4CCN(CC)C[C@H]4F)c3)cn2)c(C)cc1F
InChIInChI=1S/C25H30F2N6O/c1-4-29-25(34)20-10-24(16(3)8-21(20)26)33-14-18(12-30-33)17-9-19(13-28-11-17)31-23-6-7-32(5-2)15-22(23)27/h8-14,22-23,31H,4-7,15H2,1-3H3,(H,29,34)/t22-,23?/m1/s1
InChIKeyFICBSMGBTUCZIR-WTQRLHSKSA-N
MW468.55 g/mol
LogP3.98
Rot. Bonds7

About N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide

N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide (PubChem CID 176570500) has the molecular formula C25H30F2N6O and a molecular weight of 468.55 g/mol. Its IUPAC name is N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide
PubChem CID176570500
Molecular FormulaC25H30F2N6O
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC NameN-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide
SMILESCCNC(=O)c1cc(-n2cc(-c3cncc(NC4CCN(CC)C[C@H]4F)c3)cn2)c(C)cc1F
InChIInChI=1S/C25H30F2N6O/c1-4-29-25(34)20-10-24(16(3)8-21(20)26)33-14-18(12-30-33)17-9-19(13-28-11-17)31-23-6-7-32(5-2)15-22(23)27/h8-14,22-23,31H,4-7,15H2,1-3H3,(H,29,34)/t22-,23?/m1/s1
InChIKeyFICBSMGBTUCZIR-WTQRLHSKSA-N
XLogP3.98
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[5-[[1-(cyanomethyl)-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
CID 176570511
N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-4-methylbenzamide
CID 176570395
4-chloro-N-cyclopropyl-2-fluoro-5-[4-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]benzamide
CID 176570337
N-cyclopropylformamide;N-(1-ethyl-3-fluoropiperidin-4-yl)-5-[1-(4-fluoro-2,5-dimethylphenyl)imidazol-4-yl]pyridin-3-amine
CID 176570473
6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine
CID 176570370
N-cyclopropyl-2-fluoro-5-[4-[3-[[3-fluoro-1-(trihydroxymethyl)piperidin-4-yl]amino]-1,2-dihydropyridin-5-yl]pyrazol-1-yl]-4-methylbenzamide
CID 176570212
N-cyclopropyl-2-fluoro-5-[4-[2-fluoro-5-[[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropyl]piperidin-4-yl]amino]-3-pyridinyl]imidazol-1-yl]-4-methylbenzamide
CID 176570194
N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine
CID 176570369
5-[4-[5-(cyclobutylamino)-3-pyridinyl]triazol-1-yl]-N-cyclopropyl-2-fluoro-4-methylbenzamide
CID 176570121
4-chloro-N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxy-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide;N-cyclopropyl-5-[1-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide;N-cyclopropyl-2-fluoro-5-[1-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-3-pyridinyl]pyrazol-4-yl]benzamide
CID 158034832
4-chloro-N-cyclopropyl-2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxy-1-methylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
CID 134325482
N-[2-(4-ethylpiperazin-1-yl)ethyl]-2,5-difluoro-4-methylbenzamide
CID 99632770

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide?
The IUPAC name of N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide (CID 176570500) is N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide is CCNC(=O)c1cc(-n2cc(-c3cncc(NC4CCN(CC)C[C@H]4F)c3)cn2)c(C)cc1F.
What is the InChIKey of N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide?
The InChIKey is FICBSMGBTUCZIR-WTQRLHSKSA-N. The full InChI is InChI=1S/C25H30F2N6O/c1-4-29-25(34)20-10-24(16(3)8-21(20)26)33-14-18(12-30-33)17-9-19(13-28-11-17)31-23-6-7-32(5-2)15-22(23)27/h8-14,22-23,31H,4-7,15H2,1-3H3,(H,29,34)/t22-,23?/m1/s1.
What are the key properties of N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide?
N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide has a molecular weight of 468.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[4-[5-[[(3R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 176570500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).