N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide

C47H43FN6O2 — CID 123511492

IUPACN-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide
SMILESCN(C)C(=O)C(c1ccccc1F)[C@]1(N(C(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C(c2ccccc2)(c2ccccc2)c2ccccc2)CCCNC1
InChIInChI=1S/C47H43FN6O2/c1-53(2)45(56)42(38-21-12-13-22-40(38)48)46(27-14-28-50-32-46)54(44(55)34-23-24-41-39(31-34)43(52-51-41)33-25-29-49-30-26-33)47(35-15-6-3-7-16-35,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-13,15-26,29-31,42,50H,14,27-28,32H2,1-2H3,(H,51,52)/t42?,46-/m0/s1
InChIKeyLOHLGEJHTGRNNV-FLDCQSRISA-N
MW742.90 g/mol
LogP8.19
Rot. Bonds10

About N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide

N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide (PubChem CID 123511492) has the molecular formula C47H43FN6O2 and a molecular weight of 742.90 g/mol. Its IUPAC name is N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide
PubChem CID123511492
Molecular FormulaC47H43FN6O2
Molecular Weight742.90 g/mol
Exact Mass742.34
IUPAC NameN-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide
SMILESCN(C)C(=O)C(c1ccccc1F)[C@]1(N(C(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C(c2ccccc2)(c2ccccc2)c2ccccc2)CCCNC1
InChIInChI=1S/C47H43FN6O2/c1-53(2)45(56)42(38-21-12-13-22-40(38)48)46(27-14-28-50-32-46)54(44(55)34-23-24-41-39(31-34)43(52-51-41)33-25-29-49-30-26-33)47(35-15-6-3-7-16-35,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-13,15-26,29-31,42,50H,14,27-28,32H2,1-2H3,(H,51,52)/t42?,46-/m0/s1
InChIKeyLOHLGEJHTGRNNV-FLDCQSRISA-N
XLogP8.19
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide with MolForge

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Related Compounds

3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-6-(1h-Pyrazol-4-Yl)quinolin-2(1h)-One
CID 11690363
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
4-methyl-1-oxo-N-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951573
4-[4-[2,4-Bis(Fluoranyl)phenyl]piperazin-1-Yl]-2-Fluoranyl-N-[(2r)-3-(1h-Indol-3-Yl)-1-Oxidanylidene-1-(Pyridin-4-Ylamino)propan-2-Yl]benzamide
CID 76936779
(R)-N-(3-(1h-Indol-3-Yl)-1-Oxo-1-(Pyridin-4-Ylamino)propan-2-Yl)-4-(4-(3,4-Difluorophenyl)piperazin-1-Yl)-2-Fluorobenzamide
CID 76936801
Nalpha-(2-Fluoro-4-{4-[4-(Trifluoromethyl)phenyl]piperazin-1-Yl}benzoyl)-N-Pyridin-4-Yl-D-Tryptophanamide
CID 77068208
4-[4-fluoro-3-(2-pyridin-4-ylethylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888923
4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 118888941
N-(6-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89458694

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide (CID 123511492) is N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide is CN(C)C(=O)C(c1ccccc1F)[C@]1(N(C(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C(c2ccccc2)(c2ccccc2)c2ccccc2)CCCNC1.
What is the InChIKey of N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide?
The InChIKey is LOHLGEJHTGRNNV-FLDCQSRISA-N. The full InChI is InChI=1S/C47H43FN6O2/c1-53(2)45(56)42(38-21-12-13-22-40(38)48)46(27-14-28-50-32-46)54(44(55)34-23-24-41-39(31-34)43(52-51-41)33-25-29-49-30-26-33)47(35-15-6-3-7-16-35,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-13,15-26,29-31,42,50H,14,27-28,32H2,1-2H3,(H,51,52)/t42?,46-/m0/s1.
What are the key properties of N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide?
N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide has a molecular weight of 742.90 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-N-trityl-1H-indazole-5-carboxamide is sourced from PubChem (CID 123511492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).