1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid

C26H19ClF3N5O4 — CID 137448847

IUPAC1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3c(F)cc(F)cc3Cl)n2)c2cnccc12
InChIInChI=1S/C26H19ClF3N5O4/c27-17-6-13(28)7-18(30)24(17)19-2-1-3-22(32-19)33-25(37)20-8-14(29)10-35(20)23(36)12-34-11-16(26(38)39)15-4-5-31-9-21(15)34/h1-7,9,11,14,20H,8,10,12H2,(H,38,39)(H,32,33,37)/t14-,20+/m1/s1
InChIKeyNNFRHSPMWVXWGJ-VLIAUNLRSA-N
MW557.92 g/mol
LogP4.31
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid

1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid (PubChem CID 137448847) has the molecular formula C26H19ClF3N5O4 and a molecular weight of 557.92 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid
PubChem CID137448847
Molecular FormulaC26H19ClF3N5O4
Molecular Weight557.92 g/mol
Exact Mass557.11
IUPAC Name1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3c(F)cc(F)cc3Cl)n2)c2cnccc12
InChIInChI=1S/C26H19ClF3N5O4/c27-17-6-13(28)7-18(30)24(17)19-2-1-3-22(32-19)33-25(37)20-8-14(29)10-35(20)23(36)12-34-11-16(26(38)39)15-4-5-31-9-21(15)34/h1-7,9,11,14,20H,8,10,12H2,(H,38,39)(H,32,33,37)/t14-,20+/m1/s1
InChIKeyNNFRHSPMWVXWGJ-VLIAUNLRSA-N
XLogP4.31
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.92
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid (CID 137448847) is 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid is O=C(O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3c(F)cc(F)cc3Cl)n2)c2cnccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is NNFRHSPMWVXWGJ-VLIAUNLRSA-N. The full InChI is InChI=1S/C26H19ClF3N5O4/c27-17-6-13(28)7-18(30)24(17)19-2-1-3-22(32-19)33-25(37)20-8-14(29)10-35(20)23(36)12-34-11-16(26(38)39)15-4-5-31-9-21(15)34/h1-7,9,11,14,20H,8,10,12H2,(H,38,39)(H,32,33,37)/t14-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid?
1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 557.92 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,6-difluorophenyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 137448847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).