2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

C34H33F5N8O2 — CID 118903770

IUPAC2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(C[C@@H]2NC[C@@H]2F)cc1)c1cnc(C(F)(F)F)nc1.O=C(Nc1ccc(C[C@@H]2NC[C@@H]2F)cc1)c1cnc(C2CC2)nc1
InChIInChI=1S/C18H19FN4O.C16H14F4N4O/c19-15-10-20-16(15)7-11-1-5-14(6-2-11)23-18(24)13-8-21-17(22-9-13)12-3-4-12;17-12-8-21-13(12)5-9-1-3-11(4-2-9)24-14(25)10-6-22-15(23-7-10)16(18,19)20/h1-2,5-6,8-9,12,15-16,20H,3-4,7,10H2,(H,23,24);1-4,6-7,12-13,21H,5,8H2,(H,24,25)/t15-,16-;12-,13-/m00/s1
InChIKeyBLQDBKSIVZLXDJ-MXOLLUITSA-N
MW680.68 g/mol
LogP5.06
Rot. Bonds9

About 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 118903770) has the molecular formula C34H33F5N8O2 and a molecular weight of 680.68 g/mol. Its IUPAC name is 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID118903770
Molecular FormulaC34H33F5N8O2
Molecular Weight680.68 g/mol
Exact Mass680.26
IUPAC Name2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(C[C@@H]2NC[C@@H]2F)cc1)c1cnc(C(F)(F)F)nc1.O=C(Nc1ccc(C[C@@H]2NC[C@@H]2F)cc1)c1cnc(C2CC2)nc1
InChIInChI=1S/C18H19FN4O.C16H14F4N4O/c19-15-10-20-16(15)7-11-1-5-14(6-2-11)23-18(24)13-8-21-17(22-9-13)12-3-4-12;17-12-8-21-13(12)5-9-1-3-11(4-2-9)24-14(25)10-6-22-15(23-7-10)16(18,19)20/h1-2,5-6,8-9,12,15-16,20H,3-4,7,10H2,(H,23,24);1-4,6-7,12-13,21H,5,8H2,(H,24,25)/t15-,16-;12-,13-/m00/s1
InChIKeyBLQDBKSIVZLXDJ-MXOLLUITSA-N
XLogP5.06
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.68
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 118903770) is 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(C[C@@H]2NC[C@@H]2F)cc1)c1cnc(C(F)(F)F)nc1.O=C(Nc1ccc(C[C@@H]2NC[C@@H]2F)cc1)c1cnc(C2CC2)nc1.
What is the InChIKey of 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is BLQDBKSIVZLXDJ-MXOLLUITSA-N. The full InChI is InChI=1S/C18H19FN4O.C16H14F4N4O/c19-15-10-20-16(15)7-11-1-5-14(6-2-11)23-18(24)13-8-21-17(22-9-13)12-3-4-12;17-12-8-21-13(12)5-9-1-3-11(4-2-9)24-14(25)10-6-22-15(23-7-10)16(18,19)20/h1-2,5-6,8-9,12,15-16,20H,3-4,7,10H2,(H,23,24);1-4,6-7,12-13,21H,5,8H2,(H,24,25)/t15-,16-;12-,13-/m00/s1.
What are the key properties of 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 680.68 g/mol, XLogP of 5.06, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide;N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118903770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).