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

C34H30F3N5O — CID 170545997

IUPAC6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESFC(F)(F)c1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C34H30F3N5O/c35-34(36,37)30-2-1-13-38-32(30)22-6-4-21(5-7-22)31-29-15-25(17-39-33(29)41-40-31)24-8-3-20-9-11-26(12-10-23(20)14-24)42-27-16-28(42)19-43-18-27/h1-8,13-15,17,26-28H,9-12,16,18-19H2,(H,39,40,41)/t26-,27?,28?/m0/s1
InChIKeySHLQIMYAVAQDBG-XWYKLZMASA-N
MW581.64 g/mol
LogP7.09
Rot. Bonds4

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

6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane (PubChem CID 170545997) has the molecular formula C34H30F3N5O and a molecular weight of 581.64 g/mol. Its IUPAC name is 6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
PubChem CID170545997
Molecular FormulaC34H30F3N5O
Molecular Weight581.64 g/mol
Exact Mass581.24
IUPAC Name6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESFC(F)(F)c1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C34H30F3N5O/c35-34(36,37)30-2-1-13-38-32(30)22-6-4-21(5-7-22)31-29-15-25(17-39-33(29)41-40-31)24-8-3-20-9-11-26(12-10-23(20)14-24)42-27-16-28(42)19-43-18-27/h1-8,13-15,17,26-28H,9-12,16,18-19H2,(H,39,40,41)/t26-,27?,28?/m0/s1
InChIKeySHLQIMYAVAQDBG-XWYKLZMASA-N
XLogP7.09
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane (CID 170545997) is 6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane is FC(F)(F)c1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1.
What is the InChIKey of 6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The InChIKey is SHLQIMYAVAQDBG-XWYKLZMASA-N. The full InChI is InChI=1S/C34H30F3N5O/c35-34(36,37)30-2-1-13-38-32(30)22-6-4-21(5-7-22)31-29-15-25(17-39-33(29)41-40-31)24-8-3-20-9-11-26(12-10-23(20)14-24)42-27-16-28(42)19-43-18-27/h1-8,13-15,17,26-28H,9-12,16,18-19H2,(H,39,40,41)/t26-,27?,28?/m0/s1.
What are the key properties of 6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane has a molecular weight of 581.64 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7S)-3-[3-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 170545997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).