2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole

C33H30FN5O — CID 145246739

IUPAC2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole
SMILESCC1=CC=C(c2ccc(F)cc2)c2cc(-c3n[nH]c4cnc(-c5cncc(OC6CCCCC6)c5)cc34)[nH]c2C1
InChIInChI=1S/C33H30FN5O/c1-20-7-12-26(21-8-10-23(34)11-9-21)27-15-31(37-30(27)13-20)33-28-16-29(36-19-32(28)38-39-33)22-14-25(18-35-17-22)40-24-5-3-2-4-6-24/h7-12,14-19,24,37H,2-6,13H2,1H3,(H,38,39)
InChIKeyBTGACNJMSSOVHB-UHFFFAOYSA-N
MW531.64 g/mol
LogP7.80
Rot. Bonds5

About 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole

2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole (PubChem CID 145246739) has the molecular formula C33H30FN5O and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole
PubChem CID145246739
Molecular FormulaC33H30FN5O
Molecular Weight531.64 g/mol
Exact Mass531.24
IUPAC Name2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole
SMILESCC1=CC=C(c2ccc(F)cc2)c2cc(-c3n[nH]c4cnc(-c5cncc(OC6CCCCC6)c5)cc34)[nH]c2C1
InChIInChI=1S/C33H30FN5O/c1-20-7-12-26(21-8-10-23(34)11-9-21)27-15-31(37-30(27)13-20)33-28-16-29(36-19-32(28)38-39-33)22-14-25(18-35-17-22)40-24-5-3-2-4-6-24/h7-12,14-19,24,37H,2-6,13H2,1H3,(H,38,39)
InChIKeyBTGACNJMSSOVHB-UHFFFAOYSA-N
XLogP7.80
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridine
CID 136947149
2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137110747
5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-indazole
CID 137310687
1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
CID 137280478
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridine
CID 136944238
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridine
CID 137088040
3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 137113604
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
CID 137312805
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 137283050
3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
CID 137115860
3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 137034218
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridine
CID 154514477

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole?
The IUPAC name of 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole (CID 145246739) is 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole.
What is the SMILES notation for 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole?
The canonical SMILES for 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole is CC1=CC=C(c2ccc(F)cc2)c2cc(-c3n[nH]c4cnc(-c5cncc(OC6CCCCC6)c5)cc34)[nH]c2C1.
What is the InChIKey of 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole?
The InChIKey is BTGACNJMSSOVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O/c1-20-7-12-26(21-8-10-23(34)11-9-21)27-15-31(37-30(27)13-20)33-28-16-29(36-19-32(28)38-39-33)22-14-25(18-35-17-22)40-24-5-3-2-4-6-24/h7-12,14-19,24,37H,2-6,13H2,1H3,(H,38,39).
What are the key properties of 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole?
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole has a molecular weight of 531.64 g/mol, XLogP of 7.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole is sourced from PubChem (CID 145246739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).