(1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide

C20H22F3N5O — CID 90316432

IUPAC(1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide
SMILESCN1C=CC=C(N)/C1=C(/N)C1=CC[C@H](C(=O)NC2=NCCC(C(F)(F)F)=C2)C=C1
InChIInChI=1S/C20H22F3N5O/c1-28-10-2-3-15(24)18(28)17(25)12-4-6-13(7-5-12)19(29)27-16-11-14(8-9-26-16)20(21,22)23/h2-6,10-11,13H,7-9,24-25H2,1H3,(H,26,27,29)/b18-17-/t13-/m1/s1
InChIKeyHNIOWHYMRDCPPK-XAGMJWQQSA-N
MW405.42 g/mol
LogP2.37
Rot. Bonds2

About (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide

(1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 90316432) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name(1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID90316432
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name(1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide
SMILESCN1C=CC=C(N)/C1=C(/N)C1=CC[C@H](C(=O)NC2=NCCC(C(F)(F)F)=C2)C=C1
InChIInChI=1S/C20H22F3N5O/c1-28-10-2-3-15(24)18(28)17(25)12-4-6-13(7-5-12)19(29)27-16-11-14(8-9-26-16)20(21,22)23/h2-6,10-11,13H,7-9,24-25H2,1H3,(H,26,27,29)/b18-17-/t13-/m1/s1
InChIKeyHNIOWHYMRDCPPK-XAGMJWQQSA-N
XLogP2.37
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide with MolForge

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Related Compounds

(1S)-4-[(Z)-amino-(3-amino-1H-pyridin-2-ylidene)methyl]-N-[C-ethenyl-N-(4,4,4-trifluorobutyl)carbonimidoyl]cyclohexa-2,4-diene-1-carboxamide
CID 90316435
2-[5-(1,1-difluoroethyl)-1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 142511449
1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 144701835

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide (CID 90316432) is (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide is CN1C=CC=C(N)/C1=C(/N)C1=CC[C@H](C(=O)NC2=NCCC(C(F)(F)F)=C2)C=C1.
What is the InChIKey of (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is HNIOWHYMRDCPPK-XAGMJWQQSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-28-10-2-3-15(24)18(28)17(25)12-4-6-13(7-5-12)19(29)27-16-11-14(8-9-26-16)20(21,22)23/h2-6,10-11,13H,7-9,24-25H2,1H3,(H,26,27,29)/b18-17-/t13-/m1/s1.
What are the key properties of (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide?
(1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[(Z)-amino-(3-amino-1-methyl-2-pyridinylidene)methyl]-N-[4-(trifluoromethyl)-2,3-dihydropyridin-6-yl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 90316432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).