(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide

C18H17FN4O2 — CID 97078495

IUPAC(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
SMILESN#Cc1ccc(F)c(CNC(=O)N2CC[C@H](Oc3cccnc3)C2)c1
InChIInChI=1S/C18H17FN4O2/c19-17-4-3-13(9-20)8-14(17)10-22-18(24)23-7-5-16(12-23)25-15-2-1-6-21-11-15/h1-4,6,8,11,16H,5,7,10,12H2,(H,22,24)/t16-/m0/s1
InChIKeyHPWANMSJRNMILG-INIZCTEOSA-N
MW340.36 g/mol
LogP2.46
Rot. Bonds4

About (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide

(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide (PubChem CID 97078495) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
PubChem CID97078495
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
SMILESN#Cc1ccc(F)c(CNC(=O)N2CC[C@H](Oc3cccnc3)C2)c1
InChIInChI=1S/C18H17FN4O2/c19-17-4-3-13(9-20)8-14(17)10-22-18(24)23-7-5-16(12-23)25-15-2-1-6-21-11-15/h1-4,6,8,11,16H,5,7,10,12H2,(H,22,24)/t16-/m0/s1
InChIKeyHPWANMSJRNMILG-INIZCTEOSA-N
XLogP2.46
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide (CID 97078495) is (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide is N#Cc1ccc(F)c(CNC(=O)N2CC[C@H](Oc3cccnc3)C2)c1.
What is the InChIKey of (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide?
The InChIKey is HPWANMSJRNMILG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17FN4O2/c19-17-4-3-13(9-20)8-14(17)10-22-18(24)23-7-5-16(12-23)25-15-2-1-6-21-11-15/h1-4,6,8,11,16H,5,7,10,12H2,(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide?
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide has a molecular weight of 340.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide is sourced from PubChem (CID 97078495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).