(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide

C32H33F2N6O7P — CID 135171595

IUPAC(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1cc2c(cc1-c1cncnc1)c(C(C)=O)cn2CC(=O)N1CC(=C(F)F)C[C@H]1C(=O)Nc1ccccn1)OCC
InChIInChI=1S/C32H33F2N6O7P/c1-4-46-48(44,47-5-2)19-45-28-12-26-24(11-23(28)22-13-35-18-36-14-22)25(20(3)41)16-39(26)17-30(42)40-15-21(31(33)34)10-27(40)32(43)38-29-8-6-7-9-37-29/h6-9,11-14,16,18,27H,4-5,10,15,17,19H2,1-3H3,(H,37,38,43)/t27-/m0/s1
InChIKeyDFNGCOKSLGHCRD-MHZLTWQESA-N
MW682.62 g/mol
LogP5.69
Rot. Bonds13

About (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide (PubChem CID 135171595) has the molecular formula C32H33F2N6O7P and a molecular weight of 682.62 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide
PubChem CID135171595
Molecular FormulaC32H33F2N6O7P
Molecular Weight682.62 g/mol
Exact Mass682.21
IUPAC Name(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1cc2c(cc1-c1cncnc1)c(C(C)=O)cn2CC(=O)N1CC(=C(F)F)C[C@H]1C(=O)Nc1ccccn1)OCC
InChIInChI=1S/C32H33F2N6O7P/c1-4-46-48(44,47-5-2)19-45-28-12-26-24(11-23(28)22-13-35-18-36-14-22)25(20(3)41)16-39(26)17-30(42)40-15-21(31(33)34)10-27(40)32(43)38-29-8-6-7-9-37-29/h6-9,11-14,16,18,27H,4-5,10,15,17,19H2,1-3H3,(H,37,38,43)/t27-/m0/s1
InChIKeyDFNGCOKSLGHCRD-MHZLTWQESA-N
XLogP5.69
TPSA154.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.62
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide (CID 135171595) is (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide is CCOP(=O)(COc1cc2c(cc1-c1cncnc1)c(C(C)=O)cn2CC(=O)N1CC(=C(F)F)C[C@H]1C(=O)Nc1ccccn1)OCC.
What is the InChIKey of (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is DFNGCOKSLGHCRD-MHZLTWQESA-N. The full InChI is InChI=1S/C32H33F2N6O7P/c1-4-46-48(44,47-5-2)19-45-28-12-26-24(11-23(28)22-13-35-18-36-14-22)25(20(3)41)16-39(26)17-30(42)40-15-21(31(33)34)10-27(40)32(43)38-29-8-6-7-9-37-29/h6-9,11-14,16,18,27H,4-5,10,15,17,19H2,1-3H3,(H,37,38,43)/t27-/m0/s1.
What are the key properties of (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide?
(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 682.62 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135171595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).