2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

C28H27F3N6O3 — CID 90390181

IUPAC2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESCN1CC=C(c2cc(C(F)(F)F)ccc2Oc2ccc(-c3nc(N[C@H]4CCNC4=O)cc(C(N)=O)n3)cc2)CC1
InChIInChI=1S/C28H27F3N6O3/c1-37-12-9-16(10-13-37)20-14-18(28(29,30)31)4-7-23(20)40-19-5-2-17(3-6-19)26-35-22(25(32)38)15-24(36-26)34-21-8-11-33-27(21)39/h2-7,9,14-15,21H,8,10-13H2,1H3,(H2,32,38)(H,33,39)(H,34,35,36)/t21-/m0/s1
InChIKeyZMRYPEFXSXNMNN-NRFANRHFSA-N
MW552.56 g/mol
LogP4.07
Rot. Bonds7

About 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 90390181) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID90390181
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESCN1CC=C(c2cc(C(F)(F)F)ccc2Oc2ccc(-c3nc(N[C@H]4CCNC4=O)cc(C(N)=O)n3)cc2)CC1
InChIInChI=1S/C28H27F3N6O3/c1-37-12-9-16(10-13-37)20-14-18(28(29,30)31)4-7-23(20)40-19-5-2-17(3-6-19)26-35-22(25(32)38)15-24(36-26)34-21-8-11-33-27(21)39/h2-7,9,14-15,21H,8,10-13H2,1H3,(H2,32,38)(H,33,39)(H,34,35,36)/t21-/m0/s1
InChIKeyZMRYPEFXSXNMNN-NRFANRHFSA-N
XLogP4.07
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (CID 90390181) is 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is CN1CC=C(c2cc(C(F)(F)F)ccc2Oc2ccc(-c3nc(N[C@H]4CCNC4=O)cc(C(N)=O)n3)cc2)CC1.
What is the InChIKey of 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is ZMRYPEFXSXNMNN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-37-12-9-16(10-13-37)20-14-18(28(29,30)31)4-7-23(20)40-19-5-2-17(3-6-19)26-35-22(25(32)38)15-24(36-26)34-21-8-11-33-27(21)39/h2-7,9,14-15,21H,8,10-13H2,1H3,(H2,32,38)(H,33,39)(H,34,35,36)/t21-/m0/s1.
What are the key properties of 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 90390181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).