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

C31H25ClF2N8O3 — CID 118322510

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C31H25ClF2N8O3/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)39-31(45)26-10-17(33)14-41(26)27(43)15-42-25-9-8-18(38-19-12-36-16-37-13-19)11-22(25)29(40-42)30(35)44/h1-9,11-13,16-17,26,38H,10,14-15H2,(H2,35,44)(H,39,45)/t17-,26+/m1/s1
InChIKeyKVEHFCYWAHYLOA-QUGAMOGWSA-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-(pyrimidin-5-ylamino)indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indazole-3-carboxamide (PubChem CID 118322510) 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-(pyrimidin-5-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-(pyrimidin-5-ylamino)indazole-3-carboxamide
PubChem CID118322510
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-(pyrimidin-5-ylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C31H25ClF2N8O3/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)39-31(45)26-10-17(33)14-41(26)27(43)15-42-25-9-8-18(38-19-12-36-16-37-13-19)11-22(25)29(40-42)30(35)44/h1-9,11-13,16-17,26,38H,10,14-15H2,(H2,35,44)(H,39,45)/t17-,26+/m1/s1
InChIKeyKVEHFCYWAHYLOA-QUGAMOGWSA-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-(pyrimidin-5-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-(pyrimidin-5-ylamino)indazole-3-carboxamide (CID 118322510) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-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-(pyrimidin-5-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-(pyrimidin-5-ylamino)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)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-ylamino)indazole-3-carboxamide?
The InChIKey is KVEHFCYWAHYLOA-QUGAMOGWSA-N. The full InChI is InChI=1S/C31H25ClF2N8O3/c32-23-6-2-1-4-20(23)21-5-3-7-24(28(21)34)39-31(45)26-10-17(33)14-41(26)27(43)15-42-25-9-8-18(38-19-12-36-16-37-13-19)11-22(25)29(40-42)30(35)44/h1-9,11-13,16-17,26,38H,10,14-15H2,(H2,35,44)(H,39,45)/t17-,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-ylamino)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-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-(pyrimidin-5-ylamino)indazole-3-carboxamide is sourced from PubChem (CID 118322510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).