(3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C27H28FN3O2 — CID 92579909

IUPAC(3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C27H28FN3O2/c1-19(2)30-26(33)27(12-14-31(18-27)25(32)20-8-5-10-23(28)15-20)16-21-7-3-4-11-24(21)22-9-6-13-29-17-22/h3-11,13,15,17,19H,12,14,16,18H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyRNUKPKOLVRMKKI-MHZLTWQESA-N
MW445.54 g/mol
LogP4.49
Rot. Bonds6

About (3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92579909) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is (3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92579909
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name(3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C27H28FN3O2/c1-19(2)30-26(33)27(12-14-31(18-27)25(32)20-8-5-10-23(28)15-20)16-21-7-3-4-11-24(21)22-9-6-13-29-17-22/h3-11,13,15,17,19H,12,14,16,18H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyRNUKPKOLVRMKKI-MHZLTWQESA-N
XLogP4.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92579909) is (3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2cccc(F)c2)C1.
What is the InChIKey of (3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is RNUKPKOLVRMKKI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-19(2)30-26(33)27(12-14-31(18-27)25(32)20-8-5-10-23(28)15-20)16-21-7-3-4-11-24(21)22-9-6-13-29-17-22/h3-11,13,15,17,19H,12,14,16,18H2,1-2H3,(H,30,33)/t27-/m0/s1.
What are the key properties of (3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92579909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).