6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine

C23H27N7 — CID 138725605

IUPAC6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H]5CC4CN5)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C23H27N7/c1-12(2)20-21(17-10-30-23(25-11-26-30)14(4)13(17)3)27-18-5-6-19(28-22(18)20)29-9-15-7-16(29)8-24-15/h5-6,10-12,15-16,24,27H,7-9H2,1-4H3/t15-,16?/m0/s1
InChIKeyBQPAFNKPRLJINK-VYRBHSGPSA-N
MW401.52 g/mol
LogP3.56
Rot. Bonds3

About 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine

6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 138725605) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID138725605
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H]5CC4CN5)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C23H27N7/c1-12(2)20-21(17-10-30-23(25-11-26-30)14(4)13(17)3)27-18-5-6-19(28-22(18)20)29-9-15-7-16(29)8-24-15/h5-6,10-12,15-16,24,27H,7-9H2,1-4H3/t15-,16?/m0/s1
InChIKeyBQPAFNKPRLJINK-VYRBHSGPSA-N
XLogP3.56
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine (CID 138725605) is 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(-c2[nH]c3ccc(N4C[C@@H]5CC4CN5)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is BQPAFNKPRLJINK-VYRBHSGPSA-N. The full InChI is InChI=1S/C23H27N7/c1-12(2)20-21(17-10-30-23(25-11-26-30)14(4)13(17)3)27-18-5-6-19(28-22(18)20)29-9-15-7-16(29)8-24-15/h5-6,10-12,15-16,24,27H,7-9H2,1-4H3/t15-,16?/m0/s1.
What are the key properties of 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine?
6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 401.52 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 138725605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).