N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide

C24H36F3N5O3 — CID 155007640

IUPACN-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide
SMILESCOC(CN(C=O)C1CCCC1)/C(=C(/N)c1ccc(OC2CCCCC2)c(C(F)(F)F)n1)N(C)N
InChIInChI=1S/C24H36F3N5O3/c1-31(29)22(20(34-2)14-32(15-33)16-8-6-7-9-16)21(28)18-12-13-19(23(30-18)24(25,26)27)35-17-10-4-3-5-11-17/h12-13,15-17,20H,3-11,14,28-29H2,1-2H3/b22-21-
InChIKeySGAAKBAUTGVMHU-DQRAZIAOSA-N
MW499.58 g/mol
LogP3.66
Rot. Bonds10

About N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide

N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide (PubChem CID 155007640) has the molecular formula C24H36F3N5O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide.

Molecular Properties

Compound NameN-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide
PubChem CID155007640
Molecular FormulaC24H36F3N5O3
Molecular Weight499.58 g/mol
Exact Mass499.28
IUPAC NameN-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide
SMILESCOC(CN(C=O)C1CCCC1)/C(=C(/N)c1ccc(OC2CCCCC2)c(C(F)(F)F)n1)N(C)N
InChIInChI=1S/C24H36F3N5O3/c1-31(29)22(20(34-2)14-32(15-33)16-8-6-7-9-16)21(28)18-12-13-19(23(30-18)24(25,26)27)35-17-10-4-3-5-11-17/h12-13,15-17,20H,3-11,14,28-29H2,1-2H3/b22-21-
InChIKeySGAAKBAUTGVMHU-DQRAZIAOSA-N
XLogP3.66
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene
CID 145423869
methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
(Z)-5-amino-4-[amino(methyl)amino]-5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)pent-4-en-1-ol
CID 154936315
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(3-methylbutyl)urea
CID 166804370
(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enal
CID 167298749
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid
CID 145423765
butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804323
N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide
CID 167298922
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
CID 166804318
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-(3-methylbutan-2-yl)urea
CID 166804321
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methoxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
CID 154936338
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol
CID 162729808

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide?
The IUPAC name of N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide (CID 155007640) is N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide.
What is the SMILES notation for N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide?
The canonical SMILES for N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide is COC(CN(C=O)C1CCCC1)/C(=C(/N)c1ccc(OC2CCCCC2)c(C(F)(F)F)n1)N(C)N.
What is the InChIKey of N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide?
The InChIKey is SGAAKBAUTGVMHU-DQRAZIAOSA-N. The full InChI is InChI=1S/C24H36F3N5O3/c1-31(29)22(20(34-2)14-32(15-33)16-8-6-7-9-16)21(28)18-12-13-19(23(30-18)24(25,26)27)35-17-10-4-3-5-11-17/h12-13,15-17,20H,3-11,14,28-29H2,1-2H3/b22-21-.
What are the key properties of N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide?
N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide has a molecular weight of 499.58 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-amino-3-[amino(methyl)amino]-4-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]-2-methoxybut-3-enyl]-N-cyclopentylformamide is sourced from PubChem (CID 155007640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).