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

C31H24ClF2N7O3 — CID 118323644

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C31H24ClF2N7O3/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)38-31(44)26-11-19(33)14-40(26)27(42)15-41-25-9-8-17(18-12-36-16-37-13-18)10-22(25)29(39-41)30(35)43/h1-10,12-13,16,19,26H,11,14-15H2,(H2,35,43)(H,38,44)/t19-,26+/m1/s1
InChIKeyQZVHYUYIGIMKDN-BCHFMIIMSA-N
MW616.03 g/mol
LogP4.63
Rot. Bonds7

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

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide (PubChem CID 118323644) has the molecular formula C31H24ClF2N7O3 and a molecular weight of 616.03 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
PubChem CID118323644
Molecular FormulaC31H24ClF2N7O3
Molecular Weight616.03 g/mol
Exact Mass615.16
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C31H24ClF2N7O3/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)38-31(44)26-11-19(33)14-40(26)27(42)15-41-25-9-8-17(18-12-36-16-37-13-18)10-22(25)29(39-41)30(35)43/h1-10,12-13,16,19,26H,11,14-15H2,(H2,35,43)(H,38,44)/t19-,26+/m1/s1
InChIKeyQZVHYUYIGIMKDN-BCHFMIIMSA-N
XLogP4.63
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.03
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-pyrimidin-5-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide (CID 118323644) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-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-pyrimidin-5-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cncnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide?
The InChIKey is QZVHYUYIGIMKDN-BCHFMIIMSA-N. The full InChI is InChI=1S/C31H24ClF2N7O3/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)38-31(44)26-11-19(33)14-40(26)27(42)15-41-25-9-8-17(18-12-36-16-37-13-18)10-22(25)29(39-41)30(35)43/h1-10,12-13,16,19,26H,11,14-15H2,(H2,35,43)(H,38,44)/t19-,26+/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-pyrimidin-5-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide has a molecular weight of 616.03 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyrimidin-5-ylindazole-3-carboxamide is sourced from PubChem (CID 118323644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).