N-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C30H36F3N9O — CID 90970375

IUPACN-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-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(N2CCC3(CCN(C)CC3)CC2)c1
InChIInChI=1S/C30H36F3N9O/c1-20-27(15-23(17-38-20)39-28(43)26-14-22(3-8-37-26)30(31,32)33)42(35)19-25(34)21-13-24(18-36-16-21)41-11-6-29(7-12-41)4-9-40(2)10-5-29/h3,8,13-18,34H,4-7,9-12,19,35H2,1-2H3,(H,39,43)/b34-25+
InChIKeyYCXSRDVSYPLMCA-YQCHCMBFSA-N
MW595.67 g/mol
LogP4.51
Rot. Bonds7

About N-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 90970375) has the molecular formula C30H36F3N9O and a molecular weight of 595.67 g/mol. Its IUPAC name is N-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID90970375
Molecular FormulaC30H36F3N9O
Molecular Weight595.67 g/mol
Exact Mass595.30
IUPAC NameN-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-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(N2CCC3(CCN(C)CC3)CC2)c1
InChIInChI=1S/C30H36F3N9O/c1-20-27(15-23(17-38-20)39-28(43)26-14-22(3-8-37-26)30(31,32)33)42(35)19-25(34)21-13-24(18-36-16-21)41-11-6-29(7-12-41)4-9-40(2)10-5-29/h3,8,13-18,34H,4-7,9-12,19,35H2,1-2H3,(H,39,43)/b34-25+
InChIKeyYCXSRDVSYPLMCA-YQCHCMBFSA-N
XLogP4.51
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68187480
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
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-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72549145
N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 91937559
(4-Methyl-4-(4-(phenyl(pyridin-3-yl)amino)piperidin-1-yl)piperidin-1-yl)(3-methylpyridin-2-yl)methanone
CID 44447733
5-[4-[[3-(2,2-difluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 164614247
5-[4-[[3-(2-fluoroethyl)-2-oxo-1H-1,6-naphthyridin-7-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 164615614
5-[4-[(3-ethyl-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 164622306

Frequently Asked Questions

What is the IUPAC name of N-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 90970375) is N-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-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(N2CCC3(CCN(C)CC3)CC2)c1.
What is the InChIKey of N-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is YCXSRDVSYPLMCA-YQCHCMBFSA-N. The full InChI is InChI=1S/C30H36F3N9O/c1-20-27(15-23(17-38-20)39-28(43)26-14-22(3-8-37-26)30(31,32)33)42(35)19-25(34)21-13-24(18-36-16-21)41-11-6-29(7-12-41)4-9-40(2)10-5-29/h3,8,13-18,34H,4-7,9-12,19,35H2,1-2H3,(H,39,43)/b34-25+.
What are the key properties of N-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 4.51, 7 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-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 90970375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).