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

C22H20F4N6O — CID 155253621

IUPACN-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC=C(C(F)(F)F)C4)c(F)cc3C)c(C)nc2n1
InChIInChI=1S/C22H20F4N6O/c1-11-6-17(23)18(30-21(33)32-5-4-14(10-32)22(24,25)26)8-15(11)16-7-13-9-28-20(27-3)31-19(13)29-12(16)2/h4,6-9H,5,10H2,1-3H3,(H,30,33)(H,27,28,29,31)
InChIKeyHNQFWQIXYNEEEP-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.83
Rot. Bonds3

About 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

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 (PubChem CID 155253621) has the molecular formula C22H20F4N6O and a molecular weight of 460.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide
PubChem CID155253621
Molecular FormulaC22H20F4N6O
Molecular Weight460.44 g/mol
Exact Mass460.16
IUPAC NameN-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC=C(C(F)(F)F)C4)c(F)cc3C)c(C)nc2n1
InChIInChI=1S/C22H20F4N6O/c1-11-6-17(23)18(30-21(33)32-5-4-14(10-32)22(24,25)26)8-15(11)16-7-13-9-28-20(27-3)31-19(13)29-12(16)2/h4,6-9H,5,10H2,1-3H3,(H,30,33)(H,27,28,29,31)
InChIKeyHNQFWQIXYNEEEP-UHFFFAOYSA-N
XLogP4.83
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1ncc2cc(-c3cc(NC(=O)N4CC=C(C(F)(F)F)C4)c(F)cc3C)c(C)nc2n1.
What is the InChIKey of 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?
The InChIKey is HNQFWQIXYNEEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O/c1-11-6-17(23)18(30-21(33)32-5-4-14(10-32)22(24,25)26)8-15(11)16-7-13-9-28-20(27-3)31-19(13)29-12(16)2/h4,6-9H,5,10H2,1-3H3,(H,30,33)(H,27,28,29,31).
What are the key properties of 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?
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 has a molecular weight of 460.44 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155253621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).