methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate

C25H20ClF3N6O2 — CID 90805923

IUPACmethyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H]1c1nc(Nc2ccc(Cl)cc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1
InChIInChI=1S/C25H20ClF3N6O2/c1-37-24(36)35-13-3-5-19(35)23-33-21(31-15-8-6-14(26)7-9-15)16-10-11-18(32-22(16)34-23)20-17(25(27,28)29)4-2-12-30-20/h2,4,6-12,19H,3,5,13H2,1H3,(H,31,32,33,34)/t19-/m1/s1
InChIKeyYDOKOURLYBQUPO-LJQANCHMSA-N
MW528.92 g/mol
LogP6.41
Rot. Bonds4

About methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate

methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90805923) has the molecular formula C25H20ClF3N6O2 and a molecular weight of 528.92 g/mol. Its IUPAC name is methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
PubChem CID90805923
Molecular FormulaC25H20ClF3N6O2
Molecular Weight528.92 g/mol
Exact Mass528.13
IUPAC Namemethyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H]1c1nc(Nc2ccc(Cl)cc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1
InChIInChI=1S/C25H20ClF3N6O2/c1-37-24(36)35-13-3-5-19(35)23-33-21(31-15-8-6-14(26)7-9-15)16-10-11-18(32-22(16)34-23)20-17(25(27,28)29)4-2-12-30-20/h2,4,6-12,19H,3,5,13H2,1H3,(H,31,32,33,34)/t19-/m1/s1
InChIKeyYDOKOURLYBQUPO-LJQANCHMSA-N
XLogP6.41
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 22030168
5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylic acid
CID 58628195
2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 11237732
7-(3-chloro-2-pyridinyl)-2-(2-methoxyethoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 10005778
1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid
CID 59811146
2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 90917343
N-(6-tert-butyl-3-pyridinyl)-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 22030085
1-[4-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]piperidin-1-yl]propan-1-ol
CID 151283523
N-[4-(2-methyl-1-methyliminopropan-2-yl)phenyl]-2-(2-methylpropoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 142908751
1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 69316419
N-(4-chlorophenyl)-2-pyridin-2-ylpyrrolidine-1-carboxamide
CID 110874700
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110754577

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate (CID 90805923) is methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate is COC(=O)N1CCC[C@@H]1c1nc(Nc2ccc(Cl)cc2)c2ccc(-c3ncccc3C(F)(F)F)nc2n1.
What is the InChIKey of methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YDOKOURLYBQUPO-LJQANCHMSA-N. The full InChI is InChI=1S/C25H20ClF3N6O2/c1-37-24(36)35-13-3-5-19(35)23-33-21(31-15-8-6-14(26)7-9-15)16-10-11-18(32-22(16)34-23)20-17(25(27,28)29)4-2-12-30-20/h2,4,6-12,19H,3,5,13H2,1H3,(H,31,32,33,34)/t19-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate?
methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 528.92 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(4-chloroanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90805923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).