(2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide

C22H29FN4O2 — CID 135178801

IUPAC(2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide
SMILESC=CN(CC(=O)N1CCC(F)CC[C@H]1C(=O)Nc1cccc(C)n1)C(=C)/C=C\C
InChIInChI=1S/C22H29FN4O2/c1-5-8-17(4)26(6-2)15-21(28)27-14-13-18(23)11-12-19(27)22(29)25-20-10-7-9-16(3)24-20/h5-10,18-19H,2,4,11-15H2,1,3H3,(H,24,25,29)/b8-5-/t18?,19-/m0/s1
InChIKeyQQRMWIVWWQHSNK-XHLSSLGGSA-N
MW400.50 g/mol
LogP3.58
Rot. Bonds7

About (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide

(2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide (PubChem CID 135178801) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide
PubChem CID135178801
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name(2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide
SMILESC=CN(CC(=O)N1CCC(F)CC[C@H]1C(=O)Nc1cccc(C)n1)C(=C)/C=C\C
InChIInChI=1S/C22H29FN4O2/c1-5-8-17(4)26(6-2)15-21(28)27-14-13-18(23)11-12-19(27)22(29)25-20-10-7-9-16(3)24-20/h5-10,18-19H,2,4,11-15H2,1,3H3,(H,24,25,29)/b8-5-/t18?,19-/m0/s1
InChIKeyQQRMWIVWWQHSNK-XHLSSLGGSA-N
XLogP3.58
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide
CID 126623979
5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 135221676
1-N,4-N-bis(6-methyl-2-pyridinyl)cyclohexane-1,4-dicarboxamide
CID 25469709
N-(6-methyl-2-pyridinyl)-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-4-carboxamide
CID 47056927
1-[3-(carbamoylamino)-3-oxopropyl]-N-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 51107046
(3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
CID 94638795
N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
CID 51092310
N-(6-methyl-2-pyridinyl)-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 61019426
N-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 22690147
1-(6-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethyl)urea
CID 934768

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide?
The IUPAC name of (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide (CID 135178801) is (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide is C=CN(CC(=O)N1CCC(F)CC[C@H]1C(=O)Nc1cccc(C)n1)C(=C)/C=C\C.
What is the InChIKey of (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide?
The InChIKey is QQRMWIVWWQHSNK-XHLSSLGGSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-5-8-17(4)26(6-2)15-21(28)27-14-13-18(23)11-12-19(27)22(29)25-20-10-7-9-16(3)24-20/h5-10,18-19H,2,4,11-15H2,1,3H3,(H,24,25,29)/b8-5-/t18?,19-/m0/s1.
What are the key properties of (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide?
(2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide is sourced from PubChem (CID 135178801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).