2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid

C23H26N4O4 — CID 151254600

IUPAC2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCc1ccc(Cn2cc(C(=O)N(CC(=O)O)[C@H]3CCCC[C@@H]3O)c3ncccc32)cn1
InChIInChI=1S/C23H26N4O4/c1-15-8-9-16(11-25-15)12-26-13-17(22-19(26)6-4-10-24-22)23(31)27(14-21(29)30)18-5-2-3-7-20(18)28/h4,6,8-11,13,18,20,28H,2-3,5,7,12,14H2,1H3,(H,29,30)/t18-,20-/m0/s1
InChIKeyNTBGAVFEFPAVDH-ICSRJNTNSA-N
MW422.49 g/mol
LogP2.62
Rot. Bonds6

About 2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid

2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 151254600) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID151254600
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCc1ccc(Cn2cc(C(=O)N(CC(=O)O)[C@H]3CCCC[C@@H]3O)c3ncccc32)cn1
InChIInChI=1S/C23H26N4O4/c1-15-8-9-16(11-25-15)12-26-13-17(22-19(26)6-4-10-24-22)23(31)27(14-21(29)30)18-5-2-3-7-20(18)28/h4,6,8-11,13,18,20,28H,2-3,5,7,12,14H2,1H3,(H,29,30)/t18-,20-/m0/s1
InChIKeyNTBGAVFEFPAVDH-ICSRJNTNSA-N
XLogP2.62
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid (CID 151254600) is 2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid is Cc1ccc(Cn2cc(C(=O)N(CC(=O)O)[C@H]3CCCC[C@@H]3O)c3ncccc32)cn1.
What is the InChIKey of 2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is NTBGAVFEFPAVDH-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-8-9-16(11-25-15)12-26-13-17(22-19(26)6-4-10-24-22)23(31)27(14-21(29)30)18-5-2-3-7-20(18)28/h4,6,8-11,13,18,20,28H,2-3,5,7,12,14H2,1H3,(H,29,30)/t18-,20-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 422.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 151254600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).