(2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide

C23H24ClF4N5O2 — CID 168877114

IUPAC(2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C[C@@H](C(=O)NC3CNC3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C23H24ClF4N5O2/c1-12-5-14(23(26,27)28)7-20(30-12)33-11-13(21(34)31-15-9-29-10-15)6-19(33)22(35)32(2)16-3-4-18(25)17(24)8-16/h3-5,7-8,13,15,19,29H,6,9-11H2,1-2H3,(H,31,34)/t13-,19-/m0/s1
InChIKeyDNHPNOVSTWAWOU-DJJJIMSYSA-N
MW513.92 g/mol
LogP3.15
Rot. Bonds5

About (2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide

(2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide (PubChem CID 168877114) has the molecular formula C23H24ClF4N5O2 and a molecular weight of 513.92 g/mol. Its IUPAC name is (2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide
PubChem CID168877114
Molecular FormulaC23H24ClF4N5O2
Molecular Weight513.92 g/mol
Exact Mass513.16
IUPAC Name(2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C[C@@H](C(=O)NC3CNC3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C23H24ClF4N5O2/c1-12-5-14(23(26,27)28)7-20(30-12)33-11-13(21(34)31-15-9-29-10-15)6-19(33)22(35)32(2)16-3-4-18(25)17(24)8-16/h3-5,7-8,13,15,19,29H,6,9-11H2,1-2H3,(H,31,34)/t13-,19-/m0/s1
InChIKeyDNHPNOVSTWAWOU-DJJJIMSYSA-N
XLogP3.15
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.92
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide?
The IUPAC name of (2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide (CID 168877114) is (2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide.
What is the SMILES notation for (2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide?
The canonical SMILES for (2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide is Cc1cc(C(F)(F)F)cc(N2C[C@@H](C(=O)NC3CNC3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of (2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide?
The InChIKey is DNHPNOVSTWAWOU-DJJJIMSYSA-N. The full InChI is InChI=1S/C23H24ClF4N5O2/c1-12-5-14(23(26,27)28)7-20(30-12)33-11-13(21(34)31-15-9-29-10-15)6-19(33)22(35)32(2)16-3-4-18(25)17(24)8-16/h3-5,7-8,13,15,19,29H,6,9-11H2,1-2H3,(H,31,34)/t13-,19-/m0/s1.
What are the key properties of (2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide?
(2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide has a molecular weight of 513.92 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide is sourced from PubChem (CID 168877114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).