2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile

C34H30N6O — CID 170545949

IUPAC2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C34H30N6O/c35-17-26-2-1-13-36-32(26)22-4-6-23(7-5-22)33-31-15-27(18-37-34(31)39-38-33)25-8-3-21-9-11-28(12-10-24(21)14-25)40-29-16-30(40)20-41-19-29/h1-8,13-15,18,28-30H,9-12,16,19-20H2,(H,37,38,39)/t28-,29?,30?/m0/s1
InChIKeyFVMYBPBOAPQFCW-ZMTVJDMPSA-N
MW538.66 g/mol
LogP5.95
Rot. Bonds4

About 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile

2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 170545949) has the molecular formula C34H30N6O and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile
PubChem CID170545949
Molecular FormulaC34H30N6O
Molecular Weight538.66 g/mol
Exact Mass538.25
IUPAC Name2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C34H30N6O/c35-17-26-2-1-13-36-32(26)22-4-6-23(7-5-22)33-31-15-27(18-37-34(31)39-38-33)25-8-3-21-9-11-28(12-10-24(21)14-25)40-29-16-30(40)20-41-19-29/h1-8,13-15,18,28-30H,9-12,16,19-20H2,(H,37,38,39)/t28-,29?,30?/m0/s1
InChIKeyFVMYBPBOAPQFCW-ZMTVJDMPSA-N
XLogP5.95
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile (CID 170545949) is 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile is N#Cc1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1.
What is the InChIKey of 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile?
The InChIKey is FVMYBPBOAPQFCW-ZMTVJDMPSA-N. The full InChI is InChI=1S/C34H30N6O/c35-17-26-2-1-13-36-32(26)22-4-6-23(7-5-22)33-31-15-27(18-37-34(31)39-38-33)25-8-3-21-9-11-28(12-10-24(21)14-25)40-29-16-30(40)20-41-19-29/h1-8,13-15,18,28-30H,9-12,16,19-20H2,(H,37,38,39)/t28-,29?,30?/m0/s1.
What are the key properties of 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile?
2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 538.66 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 170545949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).