6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide

C25H25F3N6O4 — CID 166041454

IUPAC6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1n[nH]c2cc(-c3cnc(OC([2H])([2H])[2H])c(C(=O)N[C@@H]4CN(C(=O)C5CC(F)(F)C5)C[C@@H]4F)c3)ccc12
InChIInChI=1S/C25H25F3N6O4/c1-29-22(36)20-15-4-3-12(6-18(15)32-33-20)13-5-16(23(38-2)30-9-13)21(35)31-19-11-34(10-17(19)26)24(37)14-7-25(27,28)8-14/h3-6,9,14,17,19H,7-8,10-11H2,1-2H3,(H,29,36)(H,31,35)(H,32,33)/t17-,19+/m0/s1/i1D3,2D3
InChIKeyHHEZNCMKQRHGMO-IIPHJMSESA-N
MW536.54 g/mol
LogP2.32
Rot. Bonds8

About 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide

6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide (PubChem CID 166041454) has the molecular formula C25H25F3N6O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide
PubChem CID166041454
Molecular FormulaC25H25F3N6O4
Molecular Weight536.54 g/mol
Exact Mass536.23
IUPAC Name6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1n[nH]c2cc(-c3cnc(OC([2H])([2H])[2H])c(C(=O)N[C@@H]4CN(C(=O)C5CC(F)(F)C5)C[C@@H]4F)c3)ccc12
InChIInChI=1S/C25H25F3N6O4/c1-29-22(36)20-15-4-3-12(6-18(15)32-33-20)13-5-16(23(38-2)30-9-13)21(35)31-19-11-34(10-17(19)26)24(37)14-7-25(27,28)8-14/h3-6,9,14,17,19H,7-8,10-11H2,1-2H3,(H,29,36)(H,31,35)(H,32,33)/t17-,19+/m0/s1/i1D3,2D3
InChIKeyHHEZNCMKQRHGMO-IIPHJMSESA-N
XLogP2.32
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide with MolForge

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Related Compounds

5-(4-amino-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348656
[3-[[2-methoxy-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
CID 146443634
tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate
CID 175664700
N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 175664699
5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 170079545
N-cyclopropyl-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 175664738
3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 175819792
5-[4-amino-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252562
N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 166041428
6-[6-(deuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide
CID 166041359
6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide
CID 166041434
2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 175918432

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide?
The IUPAC name of 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide (CID 166041454) is 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1n[nH]c2cc(-c3cnc(OC([2H])([2H])[2H])c(C(=O)N[C@@H]4CN(C(=O)C5CC(F)(F)C5)C[C@@H]4F)c3)ccc12.
What is the InChIKey of 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide?
The InChIKey is HHEZNCMKQRHGMO-IIPHJMSESA-N. The full InChI is InChI=1S/C25H25F3N6O4/c1-29-22(36)20-15-4-3-12(6-18(15)32-33-20)13-5-16(23(38-2)30-9-13)21(35)31-19-11-34(10-17(19)26)24(37)14-7-25(27,28)8-14/h3-6,9,14,17,19H,7-8,10-11H2,1-2H3,(H,29,36)(H,31,35)(H,32,33)/t17-,19+/m0/s1/i1D3,2D3.
What are the key properties of 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide?
6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide has a molecular weight of 536.54 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 166041454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).