7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline

C25H23F2N5O — CID 137374224

IUPAC7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline
SMILESCOc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC4CC5C(C4)C5(F)F)c3)cc2nn1
InChIInChI=1S/C25H23F2N5O/c1-14-3-6-19(18-11-28-32(13-18)12-15-7-20-21(8-15)25(20,26)27)24(29-14)17-5-4-16-10-23(33-2)31-30-22(16)9-17/h3-6,9-11,13,15,20-21H,7-8,12H2,1-2H3
InChIKeyVKZJNNMMLRXLOT-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.16
Rot. Bonds5

About 7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline

7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline (PubChem CID 137374224) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is 7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline.

Molecular Properties

Compound Name7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline
PubChem CID137374224
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline
SMILESCOc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC4CC5C(C4)C5(F)F)c3)cc2nn1
InChIInChI=1S/C25H23F2N5O/c1-14-3-6-19(18-11-28-32(13-18)12-15-7-20-21(8-15)25(20,26)27)24(29-14)17-5-4-16-10-23(33-2)31-30-22(16)9-17/h3-6,9-11,13,15,20-21H,7-8,12H2,1-2H3
InChIKeyVKZJNNMMLRXLOT-UHFFFAOYSA-N
XLogP5.16
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
The IUPAC name of 7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline (CID 137374224) is 7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline.
What is the SMILES notation for 7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
The canonical SMILES for 7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline is COc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC4CC5C(C4)C5(F)F)c3)cc2nn1.
What is the InChIKey of 7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
The InChIKey is VKZJNNMMLRXLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-14-3-6-19(18-11-28-32(13-18)12-15-7-20-21(8-15)25(20,26)27)24(29-14)17-5-4-16-10-23(33-2)31-30-22(16)9-17/h3-6,9-11,13,15,20-21H,7-8,12H2,1-2H3.
What are the key properties of 7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline has a molecular weight of 447.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline is sourced from PubChem (CID 137374224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).