1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C31H27FN8O4 — CID 123603974

IUPAC1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(OCc3ccccc3)n2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H27FN8O4/c32-22-14-25(31(43)37-26-7-4-8-27(36-26)44-18-19-5-2-1-3-6-19)39(16-22)28(41)17-40-24-10-9-20(21-11-12-34-35-15-21)13-23(24)29(38-40)30(33)42/h1-13,15,22,25H,14,16-18H2,(H2,33,42)(H,36,37,43)
InChIKeyHXYKQUZDRVMGIK-UHFFFAOYSA-N
MW594.61 g/mol
LogP3.14
Rot. Bonds9

About 1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 123603974) has the molecular formula C31H27FN8O4 and a molecular weight of 594.61 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID123603974
Molecular FormulaC31H27FN8O4
Molecular Weight594.61 g/mol
Exact Mass594.21
IUPAC Name1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(OCc3ccccc3)n2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H27FN8O4/c32-22-14-25(31(43)37-26-7-4-8-27(36-26)44-18-19-5-2-1-3-6-19)39(16-22)28(41)17-40-24-10-9-20(21-11-12-34-35-15-21)13-23(24)29(38-40)30(33)42/h1-13,15,22,25H,14,16-18H2,(H2,33,42)(H,36,37,43)
InChIKeyHXYKQUZDRVMGIK-UHFFFAOYSA-N
XLogP3.14
TPSA158.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-(6-amino-3-pyridinyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-3-carboxamide
CID 154654828
[6-[2-[7-Amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]quinolin-2-yl]-morpholin-4-ylmethanone
CID 44568401
(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
CID 118730999
(E)-3-[6-[[2-[[1-cyclohexyl-2-(5-fluoro-2-pyridyl)-3-methyl-indole-5-carbonyl]amino]-2-methyl-propanoyl]amino]-2-ethoxy-3-pyridyl]prop-2-enoic acid
CID 118731192
(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridyl)-3-methyl-indole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridyl]prop-2-enoic acid
CID 118731208
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
CID 73336228
US10344034, Example 16
CID 118056409
{5-Amino-1-[6-(2,3-difluoro-phenoxy)-2-methoxy-pyridin-3-yl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138318
{5-Amino-1-[6-(2,5-difluoro-phenoxy)-pyridin-3-yl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138334
{5-Amino-1-[6-(2-fluoro-phenoxy)-pyridin-3-yl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138375
{5-Amino-1-[6-(2,3-difluoro-phenoxy)-pyridin-3-yl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138396
1-(2-((2S,4R)-4-fluoro-2-(2-fluoro-3-(trifluoromethoxy)phenyl-carbamoyl)pyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322933

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 123603974) is 1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(OCc3ccccc3)n2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is HXYKQUZDRVMGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O4/c32-22-14-25(31(43)37-26-7-4-8-27(36-26)44-18-19-5-2-1-3-6-19)39(16-22)28(41)17-40-24-10-9-20(21-11-12-34-35-15-21)13-23(24)29(38-40)30(33)42/h1-13,15,22,25H,14,16-18H2,(H2,33,42)(H,36,37,43).
What are the key properties of 1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 594.61 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 123603974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).