(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide

C22H22ClFN4O — CID 134808777

IUPAC(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
SMILESCn1ccc(NC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)N(Cc3ccccc3Cl)C2)n1
InChIInChI=1S/C22H22ClFN4O/c1-27-11-10-21(26-27)25-22(29)17-12-20(15-6-8-18(24)9-7-15)28(14-17)13-16-4-2-3-5-19(16)23/h2-11,17,20H,12-14H2,1H3,(H,25,26,29)/t17-,20-/m1/s1
InChIKeyWLMMUBJDFVRKKN-YLJYHZDGSA-N
MW412.90 g/mol
LogP4.41
Rot. Bonds5

About (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide

(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 134808777) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID134808777
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
SMILESCn1ccc(NC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)N(Cc3ccccc3Cl)C2)n1
InChIInChI=1S/C22H22ClFN4O/c1-27-11-10-21(26-27)25-22(29)17-12-20(15-6-8-18(24)9-7-15)28(14-17)13-16-4-2-3-5-19(16)23/h2-11,17,20H,12-14H2,1H3,(H,25,26,29)/t17-,20-/m1/s1
InChIKeyWLMMUBJDFVRKKN-YLJYHZDGSA-N
XLogP4.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide (CID 134808777) is (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide is Cn1ccc(NC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)N(Cc3ccccc3Cl)C2)n1.
What is the InChIKey of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is WLMMUBJDFVRKKN-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-27-11-10-21(26-27)25-22(29)17-12-20(15-6-8-18(24)9-7-15)28(14-17)13-16-4-2-3-5-19(16)23/h2-11,17,20H,12-14H2,1H3,(H,25,26,29)/t17-,20-/m1/s1.
What are the key properties of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide?
(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134808777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).