2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C29H32FN5O3 — CID 158799648

IUPAC2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCc3[nH]nc(-c4ccc5oc(C)nc5c4)c3C2)C1
InChIInChI=1S/C29H32FN5O3/c1-18-31-25-14-20(8-9-27(25)38-18)29-22-17-35(12-10-24(22)32-33-29)28(36)13-19-5-4-11-34(15-19)16-21-23(30)6-3-7-26(21)37-2/h3,6-9,14,19H,4-5,10-13,15-17H2,1-2H3,(H,32,33)/t19-/m0/s1
InChIKeyITHXARVPKXXWBT-IBGZPJMESA-N
MW517.61 g/mol
LogP4.86
Rot. Bonds6

About 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 158799648) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID158799648
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCc3[nH]nc(-c4ccc5oc(C)nc5c4)c3C2)C1
InChIInChI=1S/C29H32FN5O3/c1-18-31-25-14-20(8-9-27(25)38-18)29-22-17-35(12-10-24(22)32-33-29)28(36)13-19-5-4-11-34(15-19)16-21-23(30)6-3-7-26(21)37-2/h3,6-9,14,19H,4-5,10-13,15-17H2,1-2H3,(H,32,33)/t19-/m0/s1
InChIKeyITHXARVPKXXWBT-IBGZPJMESA-N
XLogP4.86
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzoxazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970748
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzoxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970749
US11597728, Example 91
CID 158043367
2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24792964
4-ethyl-3-[2-(4-morpholin-4-ylphenyl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 54591335
US11597728, Example 222
CID 146480435
2-(3-fluorophenyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 42341545
2-[5-(2-Methyl-benzooxazol-7-yl)-1H-pyrazol-3-yl]-phenol
CID 3576070
US11247989, Example 158
CID 132186617
2-(2-fluorobenzyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24791182
2-butyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24793850
2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 42392144

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 158799648) is 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCc3[nH]nc(-c4ccc5oc(C)nc5c4)c3C2)C1.
What is the InChIKey of 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is ITHXARVPKXXWBT-IBGZPJMESA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-18-31-25-14-20(8-9-27(25)38-18)29-22-17-35(12-10-24(22)32-33-29)28(36)13-19-5-4-11-34(15-19)16-21-23(30)6-3-7-26(21)37-2/h3,6-9,14,19H,4-5,10-13,15-17H2,1-2H3,(H,32,33)/t19-/m0/s1.
What are the key properties of 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 517.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 158799648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).