3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide

C21H21F3N6O2 — CID 155253721

IUPAC3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CCC(OC(F)F)C4)c(F)cc3C)cnc2n1
InChIInChI=1S/C21H21F3N6O2/c1-11-5-16(22)17(28-21(31)30-4-3-14(10-30)32-19(23)24)7-15(11)12-6-13-9-27-20(25-2)29-18(13)26-8-12/h5-9,14,19H,3-4,10H2,1-2H3,(H,28,31)(H,25,26,27,29)
InChIKeyKKPJXXBTOKNZQM-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.03
Rot. Bonds5

About 3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide

3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 155253721) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID155253721
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CCC(OC(F)F)C4)c(F)cc3C)cnc2n1
InChIInChI=1S/C21H21F3N6O2/c1-11-5-16(22)17(28-21(31)30-4-3-14(10-30)32-19(23)24)7-15(11)12-6-13-9-27-20(25-2)29-18(13)26-8-12/h5-9,14,19H,3-4,10H2,1-2H3,(H,28,31)(H,25,26,27,29)
InChIKeyKKPJXXBTOKNZQM-UHFFFAOYSA-N
XLogP4.03
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide
CID 166705234
N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]formamide
CID 155262791
N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide
CID 166705219
N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide
CID 155253621
3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide
CID 159679084
(3S)-3-(difluoromethoxy)-N-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide
CID 154756060
N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide
CID 167395811
(2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide
CID 167395781
(3R)-N-[2-fluoro-5-[2-[(2R)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 167395770
(3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide
CID 166011963
benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate
CID 155262780
(3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 155144936

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide (CID 155253721) is 3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)N4CCC(OC(F)F)C4)c(F)cc3C)cnc2n1.
What is the InChIKey of 3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is KKPJXXBTOKNZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-11-5-16(22)17(28-21(31)30-4-3-14(10-30)32-19(23)24)7-15(11)12-6-13-9-27-20(25-2)29-18(13)26-8-12/h5-9,14,19H,3-4,10H2,1-2H3,(H,28,31)(H,25,26,27,29).
What are the key properties of 3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide?
3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155253721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).