(4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide

C20H27FN4O — CID 142426035

IUPAC(4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide
SMILESC=C(/C=c1/cc(C(=O)NCC(N)CCCN)[nH]c1=C)C1=CC=C(F)CC1
InChIInChI=1S/C20H27FN4O/c1-13(15-5-7-17(21)8-6-15)10-16-11-19(25-14(16)2)20(26)24-12-18(23)4-3-9-22/h5,7,10-11,18,25H,1-4,6,8-9,12,22-23H2,(H,24,26)/b16-10-
InChIKeyGTVXRXJJORVEIS-YBEGLDIGSA-N
MW358.46 g/mol
LogP1.13
Rot. Bonds8

About (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide

(4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide (PubChem CID 142426035) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide
PubChem CID142426035
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name(4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide
SMILESC=C(/C=c1/cc(C(=O)NCC(N)CCCN)[nH]c1=C)C1=CC=C(F)CC1
InChIInChI=1S/C20H27FN4O/c1-13(15-5-7-17(21)8-6-15)10-16-11-19(25-14(16)2)20(26)24-12-18(23)4-3-9-22/h5,7,10-11,18,25H,1-4,6,8-9,12,22-23H2,(H,24,26)/b16-10-
InChIKeyGTVXRXJJORVEIS-YBEGLDIGSA-N
XLogP1.13
TPSA96.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide?
The IUPAC name of (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide (CID 142426035) is (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide.
What is the SMILES notation for (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide?
The canonical SMILES for (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide is C=C(/C=c1/cc(C(=O)NCC(N)CCCN)[nH]c1=C)C1=CC=C(F)CC1.
What is the InChIKey of (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide?
The InChIKey is GTVXRXJJORVEIS-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-13(15-5-7-17(21)8-6-15)10-16-11-19(25-14(16)2)20(26)24-12-18(23)4-3-9-22/h5,7,10-11,18,25H,1-4,6,8-9,12,22-23H2,(H,24,26)/b16-10-.
What are the key properties of (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide?
(4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-(2,5-diaminopentyl)-4-[2-(4-fluorocyclohexa-1,3-dien-1-yl)prop-2-enylidene]-5-methylidene-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 142426035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).