(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide

C22H21ClF4N4O2 — CID 177383290

IUPAC(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](C(C)(C)O)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H21ClF4N4O2/c1-11-7-14(22(25,26)27)13(9-28)19(29-11)31-10-15(21(2,3)33)18(31)20(32)30(4)12-5-6-17(24)16(23)8-12/h5-8,15,18,33H,10H2,1-4H3/t15-,18+/m1/s1
InChIKeySMGKTRHKTGUZDX-QAPCUYQASA-N
MW484.88 g/mol
LogP4.31
Rot. Bonds4

About (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide

(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide (PubChem CID 177383290) has the molecular formula C22H21ClF4N4O2 and a molecular weight of 484.88 g/mol. Its IUPAC name is (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide
PubChem CID177383290
Molecular FormulaC22H21ClF4N4O2
Molecular Weight484.88 g/mol
Exact Mass484.13
IUPAC Name(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](C(C)(C)O)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H21ClF4N4O2/c1-11-7-14(22(25,26)27)13(9-28)19(29-11)31-10-15(21(2,3)33)18(31)20(32)30(4)12-5-6-17(24)16(23)8-12/h5-8,15,18,33H,10H2,1-4H3/t15-,18+/m1/s1
InChIKeySMGKTRHKTGUZDX-QAPCUYQASA-N
XLogP4.31
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.88
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide?
The IUPAC name of (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide (CID 177383290) is (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide is Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](C(C)(C)O)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide?
The InChIKey is SMGKTRHKTGUZDX-QAPCUYQASA-N. The full InChI is InChI=1S/C22H21ClF4N4O2/c1-11-7-14(22(25,26)27)13(9-28)19(29-11)31-10-15(21(2,3)33)18(31)20(32)30(4)12-5-6-17(24)16(23)8-12/h5-8,15,18,33H,10H2,1-4H3/t15-,18+/m1/s1.
What are the key properties of (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide?
(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide has a molecular weight of 484.88 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide is sourced from PubChem (CID 177383290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).