5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C37H42N4O5 — CID 118627952

IUPAC5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCc1cc(O[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5CC)n4)c32)ccc1C1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C37H42N4O5/c1-5-24-21-27(14-15-28(24)25-17-19-40(20-18-25)37(44)45-23(3)4)46-33-16-13-26-9-7-10-29(35(26)33)31-11-8-12-34(39-31)41-32(6-2)30(22-38-41)36(42)43/h7-12,14-15,21-23,25,33H,5-6,13,16-20H2,1-4H3,(H,42,43)/t33-/m0/s1
InChIKeyKKLKCAVBQGNGPP-XIFFEERXSA-N
MW622.77 g/mol
LogP7.55
Rot. Bonds9

About 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 118627952) has the molecular formula C37H42N4O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID118627952
Molecular FormulaC37H42N4O5
Molecular Weight622.77 g/mol
Exact Mass622.32
IUPAC Name5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCc1cc(O[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5CC)n4)c32)ccc1C1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C37H42N4O5/c1-5-24-21-27(14-15-28(24)25-17-19-40(20-18-25)37(44)45-23(3)4)46-33-16-13-26-9-7-10-29(35(26)33)31-11-8-12-34(39-31)41-32(6-2)30(22-38-41)36(42)43/h7-12,14-15,21-23,25,33H,5-6,13,16-20H2,1-4H3,(H,42,43)/t33-/m0/s1
InChIKeyKKLKCAVBQGNGPP-XIFFEERXSA-N
XLogP7.55
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 118627952) is 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCc1cc(O[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5CC)n4)c32)ccc1C1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is KKLKCAVBQGNGPP-XIFFEERXSA-N. The full InChI is InChI=1S/C37H42N4O5/c1-5-24-21-27(14-15-28(24)25-17-19-40(20-18-25)37(44)45-23(3)4)46-33-16-13-26-9-7-10-29(35(26)33)31-11-8-12-34(39-31)41-32(6-2)30(22-38-41)36(42)43/h7-12,14-15,21-23,25,33H,5-6,13,16-20H2,1-4H3,(H,42,43)/t33-/m0/s1.
What are the key properties of 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 622.77 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 118627952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).