2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

C26H22F3N7O3 — CID 90391209

IUPAC2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESCn1nccc1-c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1nc(NC2CCNC2=O)cc(C(N)=O)n1
InChIInChI=1S/C26H22F3N7O3/c1-36-21(9-11-32-36)18-12-16(39-15-4-2-14(3-5-15)26(27,28)29)6-7-17(18)24-34-20(23(30)37)13-22(35-24)33-19-8-10-31-25(19)38/h2-7,9,11-13,19H,8,10H2,1H3,(H2,30,37)(H,31,38)(H,33,34,35)
InChIKeyZLVKMGUEDJMPRL-UHFFFAOYSA-N
MW537.50 g/mol
LogP3.75
Rot. Bonds7

About 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 90391209) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID90391209
Molecular FormulaC26H22F3N7O3
Molecular Weight537.50 g/mol
Exact Mass537.17
IUPAC Name2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESCn1nccc1-c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1nc(NC2CCNC2=O)cc(C(N)=O)n1
InChIInChI=1S/C26H22F3N7O3/c1-36-21(9-11-32-36)18-12-16(39-15-4-2-14(3-5-15)26(27,28)29)6-7-17(18)24-34-20(23(30)37)13-22(35-24)33-19-8-10-31-25(19)38/h2-7,9,11-13,19H,8,10H2,1H3,(H2,30,37)(H,31,38)(H,33,34,35)
InChIKeyZLVKMGUEDJMPRL-UHFFFAOYSA-N
XLogP3.75
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (CID 90391209) is 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is Cn1nccc1-c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1nc(NC2CCNC2=O)cc(C(N)=O)n1.
What is the InChIKey of 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is ZLVKMGUEDJMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-36-21(9-11-32-36)18-12-16(39-15-4-2-14(3-5-15)26(27,28)29)6-7-17(18)24-34-20(23(30)37)13-22(35-24)33-19-8-10-31-25(19)38/h2-7,9,11-13,19H,8,10H2,1H3,(H2,30,37)(H,31,38)(H,33,34,35).
What are the key properties of 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 90391209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).