5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol

C27H31FN6O — CID 137223940

IUPAC5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(CC3CCCCN3)CC4)n[nH]c2c1
InChIInChI=1S/C27H31FN6O/c1-2-16-12-25(35)21(28)13-20(16)17-6-7-19-23(11-17)32-33-26(19)27-30-22-8-10-34(15-24(22)31-27)14-18-5-3-4-9-29-18/h6-7,11-13,18,29,35H,2-5,8-10,14-15H2,1H3,(H,30,31)(H,32,33)
InChIKeyRTYOTUFSYCTNSJ-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.53
Rot. Bonds5

About 5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol

5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol (PubChem CID 137223940) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol.

Molecular Properties

Compound Name5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
PubChem CID137223940
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(CC3CCCCN3)CC4)n[nH]c2c1
InChIInChI=1S/C27H31FN6O/c1-2-16-12-25(35)21(28)13-20(16)17-6-7-19-23(11-17)32-33-26(19)27-30-22-8-10-34(15-24(22)31-27)14-18-5-3-4-9-29-18/h6-7,11-13,18,29,35H,2-5,8-10,14-15H2,1H3,(H,30,31)(H,32,33)
InChIKeyRTYOTUFSYCTNSJ-UHFFFAOYSA-N
XLogP4.53
TPSA92.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?
The IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol (CID 137223940) is 5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol.
What is the SMILES notation for 5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?
The canonical SMILES for 5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(CC3CCCCN3)CC4)n[nH]c2c1.
What is the InChIKey of 5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?
The InChIKey is RTYOTUFSYCTNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-2-16-12-25(35)21(28)13-20(16)17-6-7-19-23(11-17)32-33-26(19)27-30-22-8-10-34(15-24(22)31-27)14-18-5-3-4-9-29-18/h6-7,11-13,18,29,35H,2-5,8-10,14-15H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?
5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol has a molecular weight of 474.58 g/mol, XLogP of 4.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-4-[3-[5-(piperidin-2-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol is sourced from PubChem (CID 137223940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).