N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C29H36F3N9O — CID 90987731

IUPACN-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILES[H]/N=C(/CN(N)c1cc(NC(=O)c2cc(C(F)(F)F)ccn2)cnc1C)c1cncc(N2CCN(C(CC)CC)CC2)c1
InChIInChI=1S/C29H36F3N9O/c1-4-23(5-2)39-8-10-40(11-9-39)24-12-20(15-35-17-24)25(33)18-41(34)27-14-22(16-37-19(27)3)38-28(42)26-13-21(6-7-36-26)29(30,31)32/h6-7,12-17,23,33H,4-5,8-11,18,34H2,1-3H3,(H,38,42)/b33-25-
InChIKeyDVNIYCKDTPZQPC-IVQJCJPDSA-N
MW583.66 g/mol
LogP4.51
Rot. Bonds10

About N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 90987731) has the molecular formula C29H36F3N9O and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID90987731
Molecular FormulaC29H36F3N9O
Molecular Weight583.66 g/mol
Exact Mass583.30
IUPAC NameN-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILES[H]/N=C(/CN(N)c1cc(NC(=O)c2cc(C(F)(F)F)ccn2)cnc1C)c1cncc(N2CCN(C(CC)CC)CC2)c1
InChIInChI=1S/C29H36F3N9O/c1-4-23(5-2)39-8-10-40(11-9-39)24-12-20(15-35-17-24)25(33)18-41(34)27-14-22(16-37-19(27)3)38-28(42)26-13-21(6-7-36-26)29(30,31)32/h6-7,12-17,23,33H,4-5,8-11,18,34H2,1-3H3,(H,38,42)/b33-25-
InChIKeyDVNIYCKDTPZQPC-IVQJCJPDSA-N
XLogP4.51
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 167147884
5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide
CID 91504782
N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide
CID 91409938
N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide
CID 136650981
N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 70903032
N-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 70902972
5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 90904859
N-[6-methyl-5-[4-[5-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 70903006
N-butan-2-yl-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109225181
4-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109204680
4-(trifluoromethyl)pyridine-2-carbohydrazide
CID 90455852
ethyl 4-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109225171

Frequently Asked Questions

What is the IUPAC name of N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 90987731) is N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is [H]/N=C(/CN(N)c1cc(NC(=O)c2cc(C(F)(F)F)ccn2)cnc1C)c1cncc(N2CCN(C(CC)CC)CC2)c1.
What is the InChIKey of N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is DVNIYCKDTPZQPC-IVQJCJPDSA-N. The full InChI is InChI=1S/C29H36F3N9O/c1-4-23(5-2)39-8-10-40(11-9-39)24-12-20(15-35-17-24)25(33)18-41(34)27-14-22(16-37-19(27)3)38-28(42)26-13-21(6-7-36-26)29(30,31)32/h6-7,12-17,23,33H,4-5,8-11,18,34H2,1-3H3,(H,38,42)/b33-25-.
What are the key properties of N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 583.66 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 90987731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).