[[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol

C29H34FN5O2 — CID 123467398

IUPAC[[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol
SMILESCOCC1(CCc2ccccc2F)CCCN(NC(O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIInChI=1S/C29H34FN5O2/c1-20-16-22(11-14-31-20)27-24-17-23(8-9-26(24)32-33-27)28(36)34-35-15-5-12-29(18-35,19-37-2)13-10-21-6-3-4-7-25(21)30/h3-4,6-9,11,14,16-17,28,34,36H,5,10,12-13,15,18-19H2,1-2H3,(H,32,33)
InChIKeyPDVHKODZSKIDEF-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.93
Rot. Bonds9

About [[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol

[[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol (PubChem CID 123467398) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is [[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol.

Molecular Properties

Compound Name[[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol
PubChem CID123467398
Molecular FormulaC29H34FN5O2
Molecular Weight503.62 g/mol
Exact Mass503.27
IUPAC Name[[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol
SMILESCOCC1(CCc2ccccc2F)CCCN(NC(O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIInChI=1S/C29H34FN5O2/c1-20-16-22(11-14-31-20)27-24-17-23(8-9-26(24)32-33-27)28(36)34-35-15-5-12-29(18-35,19-37-2)13-10-21-6-3-4-7-25(21)30/h3-4,6-9,11,14,16-17,28,34,36H,5,10,12-13,15,18-19H2,1-2H3,(H,32,33)
InChIKeyPDVHKODZSKIDEF-UHFFFAOYSA-N
XLogP4.93
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol?
The IUPAC name of [[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol (CID 123467398) is [[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol.
What is the SMILES notation for [[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol?
The canonical SMILES for [[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol is COCC1(CCc2ccccc2F)CCCN(NC(O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1.
What is the InChIKey of [[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol?
The InChIKey is PDVHKODZSKIDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-20-16-22(11-14-31-20)27-24-17-23(8-9-26(24)32-33-27)28(36)34-35-15-5-12-29(18-35,19-37-2)13-10-21-6-3-4-7-25(21)30/h3-4,6-9,11,14,16-17,28,34,36H,5,10,12-13,15,18-19H2,1-2H3,(H,32,33).
What are the key properties of [[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol?
[[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol has a molecular weight of 503.62 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)piperidin-1-yl]amino]-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]methanol is sourced from PubChem (CID 123467398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).