2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid

C34H35F2N5O4 — CID 129244052

IUPAC2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CCC(Oc2ccc(-c3ccnc(NC(=O)[C@@H]4C[C@H]4c4ccc(C5CC5)nc4)c3)cc2C#N)C1(F)F
InChIInChI=1S/C34H35F2N5O4/c1-33(2,3)31-34(35,36)28(11-13-41(31)32(43)44)45-27-9-7-20(14-23(27)17-37)21-10-12-38-29(15-21)40-30(42)25-16-24(25)22-6-8-26(39-18-22)19-4-5-19/h6-10,12,14-15,18-19,24-25,28,31H,4-5,11,13,16H2,1-3H3,(H,43,44)(H,38,40,42)/t24-,25+,28?,31?/m0/s1
InChIKeyZGWMPFZGBAXGNL-JDHOFVHZSA-N
MW615.68 g/mol
LogP6.82
Rot. Bonds7

About 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid

2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 129244052) has the molecular formula C34H35F2N5O4 and a molecular weight of 615.68 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID129244052
Molecular FormulaC34H35F2N5O4
Molecular Weight615.68 g/mol
Exact Mass615.27
IUPAC Name2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CCC(Oc2ccc(-c3ccnc(NC(=O)[C@@H]4C[C@H]4c4ccc(C5CC5)nc4)c3)cc2C#N)C1(F)F
InChIInChI=1S/C34H35F2N5O4/c1-33(2,3)31-34(35,36)28(11-13-41(31)32(43)44)45-27-9-7-20(14-23(27)17-37)21-10-12-38-29(15-21)40-30(42)25-16-24(25)22-6-8-26(39-18-22)19-4-5-19/h6-10,12,14-15,18-19,24-25,28,31H,4-5,11,13,16H2,1-3H3,(H,43,44)(H,38,40,42)/t24-,25+,28?,31?/m0/s1
InChIKeyZGWMPFZGBAXGNL-JDHOFVHZSA-N
XLogP6.82
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid (CID 129244052) is 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid is CC(C)(C)C1N(C(=O)O)CCC(Oc2ccc(-c3ccnc(NC(=O)[C@@H]4C[C@H]4c4ccc(C5CC5)nc4)c3)cc2C#N)C1(F)F.
What is the InChIKey of 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is ZGWMPFZGBAXGNL-JDHOFVHZSA-N. The full InChI is InChI=1S/C34H35F2N5O4/c1-33(2,3)31-34(35,36)28(11-13-41(31)32(43)44)45-27-9-7-20(14-23(27)17-37)21-10-12-38-29(15-21)40-30(42)25-16-24(25)22-6-8-26(39-18-22)19-4-5-19/h6-10,12,14-15,18-19,24-25,28,31H,4-5,11,13,16H2,1-3H3,(H,43,44)(H,38,40,42)/t24-,25+,28?,31?/m0/s1.
What are the key properties of 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 615.68 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 129244052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).