(2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide

C26H27ClF2N4O4 — CID 71009610

IUPAC(2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide
SMILESCCO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3cc(C)ncc32)C[C@@H]1F
InChIInChI=1S/C26H27ClF2N4O4/c1-4-37-25-20(28)12-33(24(25)26(36)31-9-16-6-5-7-19(27)23(16)29)22(35)13-32-11-18(15(3)34)17-8-14(2)30-10-21(17)32/h5-8,10-11,20,24-25H,4,9,12-13H2,1-3H3,(H,31,36)/t20-,24-,25+/m0/s1
InChIKeyADPSEKXHBLIIKG-KSNOWIBYSA-N
MW532.98 g/mol
LogP3.61
Rot. Bonds8

About (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide

(2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide (PubChem CID 71009610) has the molecular formula C26H27ClF2N4O4 and a molecular weight of 532.98 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide
PubChem CID71009610
Molecular FormulaC26H27ClF2N4O4
Molecular Weight532.98 g/mol
Exact Mass532.17
IUPAC Name(2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide
SMILESCCO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3cc(C)ncc32)C[C@@H]1F
InChIInChI=1S/C26H27ClF2N4O4/c1-4-37-25-20(28)12-33(24(25)26(36)31-9-16-6-5-7-19(27)23(16)29)22(35)13-32-11-18(15(3)34)17-8-14(2)30-10-21(17)32/h5-8,10-11,20,24-25H,4,9,12-13H2,1-3H3,(H,31,36)/t20-,24-,25+/m0/s1
InChIKeyADPSEKXHBLIIKG-KSNOWIBYSA-N
XLogP3.61
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide (CID 71009610) is (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide is CCO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3cc(C)ncc32)C[C@@H]1F.
What is the InChIKey of (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ADPSEKXHBLIIKG-KSNOWIBYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O4/c1-4-37-25-20(28)12-33(24(25)26(36)31-9-16-6-5-7-19(27)23(16)29)22(35)13-32-11-18(15(3)34)17-8-14(2)30-10-21(17)32/h5-8,10-11,20,24-25H,4,9,12-13H2,1-3H3,(H,31,36)/t20-,24-,25+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 532.98 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-(3-acetyl-5-methylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 71009610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).