3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile

C29H32FN5O — CID 89085571

IUPAC3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCN(C(=O)CC3=CC(F)NC=C3)CC2)/c1=C/N
InChIInChI=1S/C29H32FN5O/c1-2-4-23-16-24(22-6-3-5-21(13-22)18-31)17-27(26(23)19-32)34-25-8-11-35(12-9-25)29(36)15-20-7-10-33-28(30)14-20/h2-5,7,10,13-14,16-17,19,22,25,28,33-34H,1,6,8-9,11-12,15,32H2/b23-4-,26-19+
InChIKeyGZIQZMNGCGTCQF-WMGTZBCWSA-N
MW485.61 g/mol
LogP2.98
Rot. Bonds6

About 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile

3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89085571) has the molecular formula C29H32FN5O and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID89085571
Molecular FormulaC29H32FN5O
Molecular Weight485.61 g/mol
Exact Mass485.26
IUPAC Name3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCN(C(=O)CC3=CC(F)NC=C3)CC2)/c1=C/N
InChIInChI=1S/C29H32FN5O/c1-2-4-23-16-24(22-6-3-5-21(13-22)18-31)17-27(26(23)19-32)34-25-8-11-35(12-9-25)29(36)15-20-7-10-33-28(30)14-20/h2-5,7,10,13-14,16-17,19,22,25,28,33-34H,1,6,8-9,11-12,15,32H2/b23-4-,26-19+
InChIKeyGZIQZMNGCGTCQF-WMGTZBCWSA-N
XLogP2.98
TPSA94.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 89085571) is 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile is C=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCN(C(=O)CC3=CC(F)NC=C3)CC2)/c1=C/N.
What is the InChIKey of 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is GZIQZMNGCGTCQF-WMGTZBCWSA-N. The full InChI is InChI=1S/C29H32FN5O/c1-2-4-23-16-24(22-6-3-5-21(13-22)18-31)17-27(26(23)19-32)34-25-8-11-35(12-9-25)29(36)15-20-7-10-33-28(30)14-20/h2-5,7,10,13-14,16-17,19,22,25,28,33-34H,1,6,8-9,11-12,15,32H2/b23-4-,26-19+.
What are the key properties of 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 485.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89085571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).