3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol

C27H30FN5O2 — CID 166552402

IUPAC3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCC(C)N(CCCO)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C27H30FN5O2/c1-3-17-13-19(35)7-8-20(17)21-9-10-22-25(24(21)28)31-32-26(22)27-29-14-23(30-27)18-6-5-16(2)33(15-18)11-4-12-34/h6-10,13-14,16,34-35H,3-5,11-12,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySKVMQFLENLAUPS-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.89
Rot. Bonds7

About 3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol

3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (PubChem CID 166552402) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.

Molecular Properties

Compound Name3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
PubChem CID166552402
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCC(C)N(CCCO)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C27H30FN5O2/c1-3-17-13-19(35)7-8-20(17)21-9-10-22-25(24(21)28)31-32-26(22)27-29-14-23(30-27)18-6-5-16(2)33(15-18)11-4-12-34/h6-10,13-14,16,34-35H,3-5,11-12,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySKVMQFLENLAUPS-UHFFFAOYSA-N
XLogP4.89
TPSA101.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (CID 166552402) is 3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.
What is the SMILES notation for 3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The canonical SMILES for 3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCC(C)N(CCCO)C4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The InChIKey is SKVMQFLENLAUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-3-17-13-19(35)7-8-20(17)21-9-10-22-25(24(21)28)31-32-26(22)27-29-14-23(30-27)18-6-5-16(2)33(15-18)11-4-12-34/h6-10,13-14,16,34-35H,3-5,11-12,15H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol has a molecular weight of 475.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is sourced from PubChem (CID 166552402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).