1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide

C31H25ClF2N8O3 — CID 118322584

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cccnn3)cc12
InChIInChI=1S/C31H25ClF2N8O3/c32-22-7-2-1-5-19(22)20-6-3-8-23(28(20)34)38-31(45)25-13-17(33)15-41(25)27(43)16-42-24-11-10-18(37-26-9-4-12-36-39-26)14-21(24)29(40-42)30(35)44/h1-12,14,17,25H,13,15-16H2,(H2,35,44)(H,37,39)(H,38,45)/t17-,25+/m1/s1
InChIKeyIXPCCHVYUPSKBE-NSYGIPOTSA-N
MW631.04 g/mol
LogP4.71
Rot. Bonds8

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide (PubChem CID 118322584) has the molecular formula C31H25ClF2N8O3 and a molecular weight of 631.04 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide
PubChem CID118322584
Molecular FormulaC31H25ClF2N8O3
Molecular Weight631.04 g/mol
Exact Mass630.17
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cccnn3)cc12
InChIInChI=1S/C31H25ClF2N8O3/c32-22-7-2-1-5-19(22)20-6-3-8-23(28(20)34)38-31(45)25-13-17(33)15-41(25)27(43)16-42-24-11-10-18(37-26-9-4-12-36-39-26)14-21(24)29(40-42)30(35)44/h1-12,14,17,25H,13,15-16H2,(H2,35,44)(H,37,39)(H,38,45)/t17-,25+/m1/s1
InChIKeyIXPCCHVYUPSKBE-NSYGIPOTSA-N
XLogP4.71
TPSA148.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.04
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide (CID 118322584) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cccnn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide?
The InChIKey is IXPCCHVYUPSKBE-NSYGIPOTSA-N. The full InChI is InChI=1S/C31H25ClF2N8O3/c32-22-7-2-1-5-19(22)20-6-3-8-23(28(20)34)38-31(45)25-13-17(33)15-41(25)27(43)16-42-24-11-10-18(37-26-9-4-12-36-39-26)14-21(24)29(40-42)30(35)44/h1-12,14,17,25H,13,15-16H2,(H2,35,44)(H,37,39)(H,38,45)/t17-,25+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide has a molecular weight of 631.04 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide is sourced from PubChem (CID 118322584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).