(4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid

C27H24F2N6O5 — CID 129244033

IUPAC(4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)O)CC4(F)F)c(C#N)c3)ncn2)cn1
InChIInChI=1S/C27H24F2N6O5/c1-39-24-5-3-16(12-31-24)18-9-19(18)25(36)34-23-10-20(32-14-33-23)15-2-4-21(17(8-15)11-30)40-22-6-7-35(26(37)38)13-27(22,28)29/h2-5,8,10,12,14,18-19,22H,6-7,9,13H2,1H3,(H,37,38)(H,32,33,34,36)/t18-,19+,22-/m0/s1
InChIKeyVGSGUYWJTHNZFO-JQVVWYNYSA-N
MW550.52 g/mol
LogP3.93
Rot. Bonds7

About (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid

(4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 129244033) has the molecular formula C27H24F2N6O5 and a molecular weight of 550.52 g/mol. Its IUPAC name is (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID129244033
Molecular FormulaC27H24F2N6O5
Molecular Weight550.52 g/mol
Exact Mass550.18
IUPAC Name(4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)O)CC4(F)F)c(C#N)c3)ncn2)cn1
InChIInChI=1S/C27H24F2N6O5/c1-39-24-5-3-16(12-31-24)18-9-19(18)25(36)34-23-10-20(32-14-33-23)15-2-4-21(17(8-15)11-30)40-22-6-7-35(26(37)38)13-27(22,28)29/h2-5,8,10,12,14,18-19,22H,6-7,9,13H2,1H3,(H,37,38)(H,32,33,34,36)/t18-,19+,22-/m0/s1
InChIKeyVGSGUYWJTHNZFO-JQVVWYNYSA-N
XLogP3.93
TPSA150.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid (CID 129244033) is (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid is COc1ccc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)O)CC4(F)F)c(C#N)c3)ncn2)cn1.
What is the InChIKey of (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is VGSGUYWJTHNZFO-JQVVWYNYSA-N. The full InChI is InChI=1S/C27H24F2N6O5/c1-39-24-5-3-16(12-31-24)18-9-19(18)25(36)34-23-10-20(32-14-33-23)15-2-4-21(17(8-15)11-30)40-22-6-7-35(26(37)38)13-27(22,28)29/h2-5,8,10,12,14,18-19,22H,6-7,9,13H2,1H3,(H,37,38)(H,32,33,34,36)/t18-,19+,22-/m0/s1.
What are the key properties of (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?
(4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 550.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 129244033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).