N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide

C21H17F4N5O2 — CID 11949753

IUPACN-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cccc(C(F)(F)F)c2F)nc1Nc1ccncc1C(=O)NC1CC1
InChIInChI=1S/C21H17F4N5O2/c1-32-16-10-27-18(12-3-2-4-14(17(12)22)21(23,24)25)30-19(16)29-15-7-8-26-9-13(15)20(31)28-11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H,28,31)(H,26,27,29,30)
InChIKeyCDGDWGIFFMRRLX-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.34
Rot. Bonds6

About N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide

N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 11949753) has the molecular formula C21H17F4N5O2 and a molecular weight of 447.39 g/mol. Its IUPAC name is N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
PubChem CID11949753
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC NameN-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cccc(C(F)(F)F)c2F)nc1Nc1ccncc1C(=O)NC1CC1
InChIInChI=1S/C21H17F4N5O2/c1-32-16-10-27-18(12-3-2-4-14(17(12)22)21(23,24)25)30-19(16)29-15-7-8-26-9-13(15)20(31)28-11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H,28,31)(H,26,27,29,30)
InChIKeyCDGDWGIFFMRRLX-UHFFFAOYSA-N
XLogP4.34
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[2-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770369
(2R)-4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 58770437
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[1-[2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-4-yl]pyridine-3-carboxamide
CID 58770468
N-(3-amino-3-oxopropyl)-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 11950433
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770445
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide
CID 58770371
N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 58770374
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethylamino]ethyl]pyridine-3-carboxamide
CID 58770418
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 11952402
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide
CID 58770363
4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 142874263
2-fluoro-N-(4-hydroxycyclohexyl)-3-(trifluoromethyl)benzamide
CID 79884389

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide (CID 11949753) is N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide is COc1cnc(-c2cccc(C(F)(F)F)c2F)nc1Nc1ccncc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is CDGDWGIFFMRRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c1-32-16-10-27-18(12-3-2-4-14(17(12)22)21(23,24)25)30-19(16)29-15-7-8-26-9-13(15)20(31)28-11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H,28,31)(H,26,27,29,30).
What are the key properties of N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 447.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 11949753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).