N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C42H48F3N9O5 — CID 170436458

IUPACN-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2nn(C3CCN(C4CCN(C(=O)[C@@H]5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)C5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C42H48F3N9O5/c1-41(2,59)32-23-34-27(22-35(32)47-38(56)33-4-3-5-36(46-33)42(43,44)45)25-54(49-34)31-13-17-50(18-14-31)29-11-19-51(20-12-29)39(57)26-10-16-52(24-26)28-6-8-30(9-7-28)53-21-15-37(55)48-40(53)58/h3-9,22-23,25-26,29,31,59H,10-21,24H2,1-2H3,(H,47,56)(H,48,55,58)/t26-/m1/s1
InChIKeyWPYNGHHAPFOOQR-AREMUKBSSA-N
MW815.90 g/mol
LogP5.53
Rot. Bonds8

About N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 170436458) has the molecular formula C42H48F3N9O5 and a molecular weight of 815.90 g/mol. Its IUPAC name is N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID170436458
Molecular FormulaC42H48F3N9O5
Molecular Weight815.90 g/mol
Exact Mass815.37
IUPAC NameN-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2nn(C3CCN(C4CCN(C(=O)[C@@H]5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)C5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C42H48F3N9O5/c1-41(2,59)32-23-34-27(22-35(32)47-38(56)33-4-3-5-36(46-33)42(43,44)45)25-54(49-34)31-13-17-50(18-14-31)29-11-19-51(20-12-29)39(57)26-10-16-52(24-26)28-6-8-30(9-7-28)53-21-15-37(55)48-40(53)58/h3-9,22-23,25-26,29,31,59H,10-21,24H2,1-2H3,(H,47,56)(H,48,55,58)/t26-/m1/s1
InChIKeyWPYNGHHAPFOOQR-AREMUKBSSA-N
XLogP5.53
TPSA156.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.90
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[2-cyclohexyl-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155448858
N-[6-(2-hydroxypropan-2-yl)-2-piperidin-4-ylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 137377537
N-[2-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167048309
3-cyano-N-[2-[4-[4-[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-3-pyridinyl]azetidine-3-carbonyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 176796580
N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 176673989
6-tert-butyl-N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]pyridine-2-carboxamide
CID 170240012
N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 163461569
3-cyano-N-[2-[1-[1-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 176797048
N-[2-[4-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperazin-1-yl]ethyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167375616
N-(2-cyclohexyl-6-pyrrolidin-1-ylindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167156302
N-[2-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155449055
N-[2-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162721661

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 170436458) is N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)c1cc2nn(C3CCN(C4CCN(C(=O)[C@@H]5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)C5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WPYNGHHAPFOOQR-AREMUKBSSA-N. The full InChI is InChI=1S/C42H48F3N9O5/c1-41(2,59)32-23-34-27(22-35(32)47-38(56)33-4-3-5-36(46-33)42(43,44)45)25-54(49-34)31-13-17-50(18-14-31)29-11-19-51(20-12-29)39(57)26-10-16-52(24-26)28-6-8-30(9-7-28)53-21-15-37(55)48-40(53)58/h3-9,22-23,25-26,29,31,59H,10-21,24H2,1-2H3,(H,47,56)(H,48,55,58)/t26-/m1/s1.
What are the key properties of N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 815.90 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[1-[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 170436458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).