1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C34H30F3N5O3 — CID 118627931

IUPAC1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cccc4ccn(Cc5ccc(C6CCN(C(=O)C7CC7)CC6)cc5)c34)n2)c1C(F)(F)F
InChIInChI=1S/C34H30F3N5O3/c35-34(36,37)31-27(33(44)45)19-38-42(31)29-6-2-5-28(39-29)26-4-1-3-24-15-18-41(30(24)26)20-21-7-9-22(10-8-21)23-13-16-40(17-14-23)32(43)25-11-12-25/h1-10,15,18-19,23,25H,11-14,16-17,20H2,(H,44,45)
InChIKeyJQRVRXKZFGHJGT-UHFFFAOYSA-N
MW613.64 g/mol
LogP6.77
Rot. Bonds7

About 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118627931) has the molecular formula C34H30F3N5O3 and a molecular weight of 613.64 g/mol. Its IUPAC name is 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118627931
Molecular FormulaC34H30F3N5O3
Molecular Weight613.64 g/mol
Exact Mass613.23
IUPAC Name1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cccc4ccn(Cc5ccc(C6CCN(C(=O)C7CC7)CC6)cc5)c34)n2)c1C(F)(F)F
InChIInChI=1S/C34H30F3N5O3/c35-34(36,37)31-27(33(44)45)19-38-42(31)29-6-2-5-28(39-29)26-4-1-3-24-15-18-41(30(24)26)20-21-7-9-22(10-8-21)23-13-16-40(17-14-23)32(43)25-11-12-25/h1-10,15,18-19,23,25H,11-14,16-17,20H2,(H,44,45)
InChIKeyJQRVRXKZFGHJGT-UHFFFAOYSA-N
XLogP6.77
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118627931) is 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cccc4ccn(Cc5ccc(C6CCN(C(=O)C7CC7)CC6)cc5)c34)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is JQRVRXKZFGHJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O3/c35-34(36,37)31-27(33(44)45)19-38-42(31)29-6-2-5-28(39-29)26-4-1-3-24-15-18-41(30(24)26)20-21-7-9-22(10-8-21)23-13-16-40(17-14-23)32(43)25-11-12-25/h1-10,15,18-19,23,25H,11-14,16-17,20H2,(H,44,45).
What are the key properties of 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 613.64 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methyl]indol-7-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118627931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).