N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide

C18H21FN4O — CID 129476433

IUPACN-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
SMILESO=C(c1ccncc1F)N(Cc1ccccn1)[C@H]1CCCNCC1
InChIInChI=1S/C18H21FN4O/c19-17-12-21-11-7-16(17)18(24)23(13-14-4-1-2-9-22-14)15-5-3-8-20-10-6-15/h1-2,4,7,9,11-12,15,20H,3,5-6,8,10,13H2/t15-/m0/s1
InChIKeyQOCDYGLCCGBIBJ-HNNXBMFYSA-N
MW328.39 g/mol
LogP2.40
Rot. Bonds4

About N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide

N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide (PubChem CID 129476433) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
PubChem CID129476433
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC NameN-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
SMILESO=C(c1ccncc1F)N(Cc1ccccn1)[C@H]1CCCNCC1
InChIInChI=1S/C18H21FN4O/c19-17-12-21-11-7-16(17)18(24)23(13-14-4-1-2-9-22-14)15-5-3-8-20-10-6-15/h1-2,4,7,9,11-12,15,20H,3,5-6,8,10,13H2/t15-/m0/s1
InChIKeyQOCDYGLCCGBIBJ-HNNXBMFYSA-N
XLogP2.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide (CID 129476433) is N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide is O=C(c1ccncc1F)N(Cc1ccccn1)[C@H]1CCCNCC1.
What is the InChIKey of N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide?
The InChIKey is QOCDYGLCCGBIBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21FN4O/c19-17-12-21-11-7-16(17)18(24)23(13-14-4-1-2-9-22-14)15-5-3-8-20-10-6-15/h1-2,4,7,9,11-12,15,20H,3,5-6,8,10,13H2/t15-/m0/s1.
What are the key properties of N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide?
N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-azepan-4-yl]-3-fluoro-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129476433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).