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

C30H37F3N10O — CID 91376760

IUPACN-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-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(N2CCC(N3CCN(C)CC3)CC2)c1
InChIInChI=1S/C30H37F3N10O/c1-20-28(15-23(17-38-20)39-29(44)27-14-22(3-6-37-27)30(31,32)33)43(35)19-26(34)21-13-25(18-36-16-21)41-7-4-24(5-8-41)42-11-9-40(2)10-12-42/h3,6,13-18,24,34H,4-5,7-12,19,35H2,1-2H3,(H,39,44)/b34-26-
InChIKeyOSFDRWIXYGOKMB-CLIDGEQKSA-N
MW610.69 g/mol
LogP3.42
Rot. Bonds8

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

N-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 91376760) has the molecular formula C30H37F3N10O and a molecular weight of 610.69 g/mol. Its IUPAC name is N-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID91376760
Molecular FormulaC30H37F3N10O
Molecular Weight610.69 g/mol
Exact Mass610.31
IUPAC NameN-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-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(N2CCC(N3CCN(C)CC3)CC2)c1
InChIInChI=1S/C30H37F3N10O/c1-20-28(15-23(17-38-20)39-29(44)27-14-22(3-6-37-27)30(31,32)33)43(35)19-26(34)21-13-25(18-36-16-21)41-7-4-24(5-8-41)42-11-9-40(2)10-12-42/h3,6,13-18,24,34H,4-5,7-12,19,35H2,1-2H3,(H,39,44)/b34-26-
InChIKeyOSFDRWIXYGOKMB-CLIDGEQKSA-N
XLogP3.42
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 24894053
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68187480
3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-pyridin-4-ylpyridine-2-carboxamide
CID 68187593
3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-pyridin-3-ylpyridine-2-carboxamide
CID 68187641
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 127041542
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 127042183
5-[4-[(3-ethyl-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 155586926
5-[4-[(3-ethyl-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 155587004
5-[[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]amino]-N-methylpyridine-2-carboxamide
CID 168177331
N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72548437
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 91376760) is N-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-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-(4-methylpiperazin-1-yl)piperidin-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(N2CCC(N3CCN(C)CC3)CC2)c1.
What is the InChIKey of N-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OSFDRWIXYGOKMB-CLIDGEQKSA-N. The full InChI is InChI=1S/C30H37F3N10O/c1-20-28(15-23(17-38-20)39-29(44)27-14-22(3-6-37-27)30(31,32)33)43(35)19-26(34)21-13-25(18-36-16-21)41-7-4-24(5-8-41)42-11-9-40(2)10-12-42/h3,6,13-18,24,34H,4-5,7-12,19,35H2,1-2H3,(H,39,44)/b34-26-.
What are the key properties of N-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 91376760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).