5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C27H33F3N8O2 — CID 90794127

IUPAC5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILES[H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(CN3CCCC3)c(OC)c(C(F)(F)F)c2)cnc1C)c1cnn(C)c1C
InChIInChI=1S/C27H33F3N8O2/c1-16-24(38(32)15-23(31)21-13-34-36(3)17(21)2)10-18(12-33-16)26(39)35-20-9-19(14-37-7-5-6-8-37)25(40-4)22(11-20)27(28,29)30/h9-13,31H,5-8,14-15,32H2,1-4H3,(H,35,39)/b31-23-
InChIKeyDNEMZYSXIFDMMT-SXBRIOAWSA-N
MW558.61 g/mol
LogP4.06
Rot. Bonds9

About 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 90794127) has the molecular formula C27H33F3N8O2 and a molecular weight of 558.61 g/mol. Its IUPAC name is 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID90794127
Molecular FormulaC27H33F3N8O2
Molecular Weight558.61 g/mol
Exact Mass558.27
IUPAC Name5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILES[H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(CN3CCCC3)c(OC)c(C(F)(F)F)c2)cnc1C)c1cnn(C)c1C
InChIInChI=1S/C27H33F3N8O2/c1-16-24(38(32)15-23(31)21-13-34-36(3)17(21)2)10-18(12-33-16)26(39)35-20-9-19(14-37-7-5-6-8-37)25(40-4)22(11-20)27(28,29)30/h9-13,31H,5-8,14-15,32H2,1-4H3,(H,35,39)/b31-23-
InChIKeyDNEMZYSXIFDMMT-SXBRIOAWSA-N
XLogP4.06
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.06
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'}

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Related Compounds

(S)-1-(4-fluorobenzyl)-N3-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,7-dicarboxamide
CID 91864701
1-methyl-4-(pyridin-4-ylmethylamino)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44439466
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 24981609
N-(6-methyl-4-phenylpyridin-3-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzamide
CID 118393117
US9586948, Example 21
CID 117871895
US9586948, Example 13
CID 117871755
2-methoxy-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)benzamide
CID 46204754
5-[[4-Methoxy-3-(1-methylpyrazol-3-yl)benzoyl]amino]-6-phenylpyridine-3-carboxamide
CID 172458307
(7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,7-dicarboxamide
CID 177371376
Cambridge id 6525589
CID 2319254
8-(1-Methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-one
CID 73669257
8-(1-Methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one
CID 73671731

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 90794127) is 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is [H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(CN3CCCC3)c(OC)c(C(F)(F)F)c2)cnc1C)c1cnn(C)c1C.
What is the InChIKey of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is DNEMZYSXIFDMMT-SXBRIOAWSA-N. The full InChI is InChI=1S/C27H33F3N8O2/c1-16-24(38(32)15-23(31)21-13-34-36(3)17(21)2)10-18(12-33-16)26(39)35-20-9-19(14-37-7-5-6-8-37)25(40-4)22(11-20)27(28,29)30/h9-13,31H,5-8,14-15,32H2,1-4H3,(H,35,39)/b31-23-.
What are the key properties of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 90794127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).