5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole

C28H27FN6O — CID 56969448

IUPAC5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)cn2)C1
InChIInChI=1S/C28H27FN6O/c1-36-27-6-2-5-25(29)24(27)18-34-13-3-4-22(17-34)35-16-21(15-31-35)20-7-8-26-23(14-20)28(33-32-26)19-9-11-30-12-10-19/h2,5-12,14-16,22H,3-4,13,17-18H2,1H3,(H,32,33)/t22-/m1/s1
InChIKeyXDCOMCOPZDHFJK-JOCHJYFZSA-N
MW482.56 g/mol
LogP5.47
Rot. Bonds6

About 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole

5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole (PubChem CID 56969448) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole
PubChem CID56969448
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)cn2)C1
InChIInChI=1S/C28H27FN6O/c1-36-27-6-2-5-25(29)24(27)18-34-13-3-4-22(17-34)35-16-21(15-31-35)20-7-8-26-23(14-20)28(33-32-26)19-9-11-30-12-10-19/h2,5-12,14-16,22H,3-4,13,17-18H2,1H3,(H,32,33)/t22-/m1/s1
InChIKeyXDCOMCOPZDHFJK-JOCHJYFZSA-N
XLogP5.47
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The IUPAC name of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole (CID 56969448) is 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The canonical SMILES for 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole is COc1cccc(F)c1CN1CCC[C@@H](n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)cn2)C1.
What is the InChIKey of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The InChIKey is XDCOMCOPZDHFJK-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-36-27-6-2-5-25(29)24(27)18-34-13-3-4-22(17-34)35-16-21(15-31-35)20-7-8-26-23(14-20)28(33-32-26)19-9-11-30-12-10-19/h2,5-12,14-16,22H,3-4,13,17-18H2,1H3,(H,32,33)/t22-/m1/s1.
What are the key properties of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole?
5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole has a molecular weight of 482.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-3-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 56969448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).