2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone

C32H46N8O2 — CID 153467715

IUPAC2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone
SMILESCCC[C@H]1CN(C(=O)CN(CCO)C(C)(C)C)CN1c1ccc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2n1
InChIInChI=1S/C32H46N8O2/c1-9-10-23-15-37(27(42)17-38(13-14-41)32(6,7)8)19-39(23)26-12-11-25-30(36-26)28(20(2)3)29(35-25)24-16-40-31(33-18-34-40)22(5)21(24)4/h11-12,16,18,20,23,35,41H,9-10,13-15,17,19H2,1-8H3/t23-/m0/s1
InChIKeyFVWLGEPYFBKBKA-QHCPKHFHSA-N
MW574.77 g/mol
LogP4.88
Rot. Bonds9

About 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone

2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone (PubChem CID 153467715) has the molecular formula C32H46N8O2 and a molecular weight of 574.77 g/mol. Its IUPAC name is 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone
PubChem CID153467715
Molecular FormulaC32H46N8O2
Molecular Weight574.77 g/mol
Exact Mass574.37
IUPAC Name2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone
SMILESCCC[C@H]1CN(C(=O)CN(CCO)C(C)(C)C)CN1c1ccc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2n1
InChIInChI=1S/C32H46N8O2/c1-9-10-23-15-37(27(42)17-38(13-14-41)32(6,7)8)19-39(23)26-12-11-25-30(36-26)28(20(2)3)29(35-25)24-16-40-31(33-18-34-40)22(5)21(24)4/h11-12,16,18,20,23,35,41H,9-10,13-15,17,19H2,1-8H3/t23-/m0/s1
InChIKeyFVWLGEPYFBKBKA-QHCPKHFHSA-N
XLogP4.88
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.77
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone?
The IUPAC name of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone (CID 153467715) is 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone.
What is the SMILES notation for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone?
The canonical SMILES for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone is CCC[C@H]1CN(C(=O)CN(CCO)C(C)(C)C)CN1c1ccc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2n1.
What is the InChIKey of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone?
The InChIKey is FVWLGEPYFBKBKA-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H46N8O2/c1-9-10-23-15-37(27(42)17-38(13-14-41)32(6,7)8)19-39(23)26-12-11-25-30(36-26)28(20(2)3)29(35-25)24-16-40-31(33-18-34-40)22(5)21(24)4/h11-12,16,18,20,23,35,41H,9-10,13-15,17,19H2,1-8H3/t23-/m0/s1.
What are the key properties of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone?
2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone has a molecular weight of 574.77 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(4S)-3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-propylimidazolidin-1-yl]ethanone is sourced from PubChem (CID 153467715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).