N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C46H49F6N17O2 — CID 91114014

IUPACN-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]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)c1cnn(CCc2ncc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)cc2N2CC(c3cnn(C)c3C)N=N2)c1C
InChIInChI=1S/C46H49F6N17O2/c1-26-41(18-32(20-56-26)61-44(71)39-17-30(6-8-55-39)45(47,48)49)67(54)24-37(53)35-22-59-68(28(35)3)9-7-38-42(69-25-40(62-63-69)36-23-58-65(5)27(36)2)19-33(21-57-38)60-43(70)29-14-31(46(50,51)52)16-34(15-29)66-12-10-64(4)11-13-66/h6,8,14-23,40,53H,7,9-13,24-25,54H2,1-5H3,(H,60,70)(H,61,71)/b53-37+
InChIKeyHKPAIUYMDPBKJP-SYIWMCMASA-N
MW986.00 g/mol
LogP6.94
Rot. Bonds14

About N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 91114014) has the molecular formula C46H49F6N17O2 and a molecular weight of 986.00 g/mol. Its IUPAC name is N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID91114014
Molecular FormulaC46H49F6N17O2
Molecular Weight986.00 g/mol
Exact Mass985.42
IUPAC NameN-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]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)c1cnn(CCc2ncc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)cc2N2CC(c3cnn(C)c3C)N=N2)c1C
InChIInChI=1S/C46H49F6N17O2/c1-26-41(18-32(20-56-26)61-44(71)39-17-30(6-8-55-39)45(47,48)49)67(54)24-37(53)35-22-59-68(28(35)3)9-7-38-42(69-25-40(62-63-69)36-23-58-65(5)27(36)2)19-33(21-57-38)60-43(70)29-14-31(46(50,51)52)16-34(15-29)66-12-10-64(4)11-13-66/h6,8,14-23,40,53H,7,9-13,24-25,54H2,1-5H3,(H,60,70)(H,61,71)/b53-37+
InChIKeyHKPAIUYMDPBKJP-SYIWMCMASA-N
XLogP6.94
TPSA220.06 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.00
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
CID 137646593
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72548669
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-methyltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72548917
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 91937614
3-amino-N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 91937648
1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(3-methyl-2-pyridinyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009658
US9951086, Example 182
CID 118172847
US9951086, Example 133
CID 118172912
US9951086, Example 36
CID 118172979
US9951086, Example 198
CID 118173053
US9951086, Example 215
CID 118173056
US9951086, Example 183
CID 118173071

Frequently Asked Questions

What is the IUPAC name of N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 91114014) is N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]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)c1cnn(CCc2ncc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)cc2N2CC(c3cnn(C)c3C)N=N2)c1C.
What is the InChIKey of N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is HKPAIUYMDPBKJP-SYIWMCMASA-N. The full InChI is InChI=1S/C46H49F6N17O2/c1-26-41(18-32(20-56-26)61-44(71)39-17-30(6-8-55-39)45(47,48)49)67(54)24-37(53)35-22-59-68(28(35)3)9-7-38-42(69-25-40(62-63-69)36-23-58-65(5)27(36)2)19-33(21-57-38)60-43(70)29-14-31(46(50,51)52)16-34(15-29)66-12-10-64(4)11-13-66/h6,8,14-23,40,53H,7,9-13,24-25,54H2,1-5H3,(H,60,70)(H,61,71)/b53-37+.
What are the key properties of N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 986.00 g/mol, XLogP of 6.94, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[amino-[2-[1-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 91114014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).