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

C32H25ClF2N6O4 — CID 137488254

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3cncnc3)cc12
InChIInChI=1S/C32H25ClF2N6O4/c33-25-6-2-1-4-21(25)22-5-3-7-26(30(22)35)39-32(44)28-10-18(34)14-41(28)29(42)16-40-15-24(31(36)43)23-11-19(8-9-27(23)40)45-20-12-37-17-38-13-20/h1-9,11-13,15,17-18,28H,10,14,16H2,(H2,36,43)(H,39,44)/t18-,28+/m1/s1
InChIKeyBJKSPHLXLXUMJJ-WRHNGFHOSA-N
MW631.04 g/mol
LogP5.36
Rot. Bonds8

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

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindole-3-carboxamide (PubChem CID 137488254) has the molecular formula C32H25ClF2N6O4 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-yloxyindole-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-yloxyindole-3-carboxamide
PubChem CID137488254
Molecular FormulaC32H25ClF2N6O4
Molecular Weight631.04 g/mol
Exact Mass630.16
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3cncnc3)cc12
InChIInChI=1S/C32H25ClF2N6O4/c33-25-6-2-1-4-21(25)22-5-3-7-26(30(22)35)39-32(44)28-10-18(34)14-41(28)29(42)16-40-15-24(31(36)43)23-11-19(8-9-27(23)40)45-20-12-37-17-38-13-20/h1-9,11-13,15,17-18,28H,10,14,16H2,(H2,36,43)(H,39,44)/t18-,28+/m1/s1
InChIKeyBJKSPHLXLXUMJJ-WRHNGFHOSA-N
XLogP5.36
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-yloxyindole-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-yloxyindole-3-carboxamide (CID 137488254) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindole-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-yloxyindole-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-yloxyindole-3-carboxamide is NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3cncnc3)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-yloxyindole-3-carboxamide?
The InChIKey is BJKSPHLXLXUMJJ-WRHNGFHOSA-N. The full InChI is InChI=1S/C32H25ClF2N6O4/c33-25-6-2-1-4-21(25)22-5-3-7-26(30(22)35)39-32(44)28-10-18(34)14-41(28)29(42)16-40-15-24(31(36)43)23-11-19(8-9-27(23)40)45-20-12-37-17-38-13-20/h1-9,11-13,15,17-18,28H,10,14,16H2,(H2,36,43)(H,39,44)/t18-,28+/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-yloxyindole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-yloxyindole-3-carboxamide has a molecular weight of 631.04 g/mol, XLogP of 5.36, 8 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-yloxyindole-3-carboxamide is sourced from PubChem (CID 137488254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).