(3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide

C18H19ClFN3O — CID 68608606

IUPAC(3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cn1)c1ccc(F)cc1
InChIInChI=1S/C18H19ClFN3O/c1-11(12-2-5-14(20)6-3-12)23-18(24)16-10-21-9-15(16)17-7-4-13(19)8-22-17/h2-8,11,15-16,21H,9-10H2,1H3,(H,23,24)/t11-,15+,16+/m0/s1
InChIKeyBLNRBGRPDJJELV-IUIKQTSFSA-N
MW347.82 g/mol
LogP3.05
Rot. Bonds4

About (3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide

(3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 68608606) has the molecular formula C18H19ClFN3O and a molecular weight of 347.82 g/mol. Its IUPAC name is (3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide
PubChem CID68608606
Molecular FormulaC18H19ClFN3O
Molecular Weight347.82 g/mol
Exact Mass347.12
IUPAC Name(3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cn1)c1ccc(F)cc1
InChIInChI=1S/C18H19ClFN3O/c1-11(12-2-5-14(20)6-3-12)23-18(24)16-10-21-9-15(16)17-7-4-13(19)8-22-17/h2-8,11,15-16,21H,9-10H2,1H3,(H,23,24)/t11-,15+,16+/m0/s1
InChIKeyBLNRBGRPDJJELV-IUIKQTSFSA-N
XLogP3.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide (CID 68608606) is (3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cn1)c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is BLNRBGRPDJJELV-IUIKQTSFSA-N. The full InChI is InChI=1S/C18H19ClFN3O/c1-11(12-2-5-14(20)6-3-12)23-18(24)16-10-21-9-15(16)17-7-4-13(19)8-22-17/h2-8,11,15-16,21H,9-10H2,1H3,(H,23,24)/t11-,15+,16+/m0/s1.
What are the key properties of (3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 347.82 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5-chloro-2-pyridinyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 68608606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).