(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide

C43H46F5N11O4 — CID 178066726

IUPAC(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide
SMILESCOCc1cn2cc(-c3ccc([C@H]4C[C@@]45CCN([C@H](Cc4cnn(C(F)F)c4)C(=O)NC(C)(C)Cn4nc(C(F)(F)F)cc4-c4ccnc(C(C)(C)O)c4)C5=O)c(C)n3)cnc2n1
InChIInChI=1S/C43H46F5N11O4/c1-24-29(7-8-31(52-24)27-18-50-39-53-28(22-63-6)21-56(39)20-27)30-16-42(30)10-12-57(37(42)61)33(13-25-17-51-58(19-25)38(44)45)36(60)54-40(2,3)23-59-32(15-35(55-59)43(46,47)48)26-9-11-49-34(14-26)41(4,5)62/h7-9,11,14-15,17-21,30,33,38,62H,10,12-13,16,22-23H2,1-6H3,(H,54,60)/t30-,33-,42+/m1/s1
InChIKeyWPEOCRFUXIKAML-NAPDOHDPSA-N
MW875.90 g/mol
LogP6.25
Rot. Bonds14

About (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide

(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide (PubChem CID 178066726) has the molecular formula C43H46F5N11O4 and a molecular weight of 875.90 g/mol. Its IUPAC name is (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide.

Molecular Properties

Compound Name(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide
PubChem CID178066726
Molecular FormulaC43H46F5N11O4
Molecular Weight875.90 g/mol
Exact Mass875.37
IUPAC Name(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide
SMILESCOCc1cn2cc(-c3ccc([C@H]4C[C@@]45CCN([C@H](Cc4cnn(C(F)F)c4)C(=O)NC(C)(C)Cn4nc(C(F)(F)F)cc4-c4ccnc(C(C)(C)O)c4)C5=O)c(C)n3)cnc2n1
InChIInChI=1S/C43H46F5N11O4/c1-24-29(7-8-31(52-24)27-18-50-39-53-28(22-63-6)21-56(39)20-27)30-16-42(30)10-12-57(37(42)61)33(13-25-17-51-58(19-25)38(44)45)36(60)54-40(2,3)23-59-32(15-35(55-59)43(46,47)48)26-9-11-49-34(14-26)41(4,5)62/h7-9,11,14-15,17-21,30,33,38,62H,10,12-13,16,22-23H2,1-6H3,(H,54,60)/t30-,33-,42+/m1/s1
InChIKeyWPEOCRFUXIKAML-NAPDOHDPSA-N
XLogP6.25
TPSA170.48 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.90
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide?
The IUPAC name of (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide (CID 178066726) is (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide.
What is the SMILES notation for (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide?
The canonical SMILES for (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide is COCc1cn2cc(-c3ccc([C@H]4C[C@@]45CCN([C@H](Cc4cnn(C(F)F)c4)C(=O)NC(C)(C)Cn4nc(C(F)(F)F)cc4-c4ccnc(C(C)(C)O)c4)C5=O)c(C)n3)cnc2n1.
What is the InChIKey of (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide?
The InChIKey is WPEOCRFUXIKAML-NAPDOHDPSA-N. The full InChI is InChI=1S/C43H46F5N11O4/c1-24-29(7-8-31(52-24)27-18-50-39-53-28(22-63-6)21-56(39)20-27)30-16-42(30)10-12-57(37(42)61)33(13-25-17-51-58(19-25)38(44)45)36(60)54-40(2,3)23-59-32(15-35(55-59)43(46,47)48)26-9-11-49-34(14-26)41(4,5)62/h7-9,11,14-15,17-21,30,33,38,62H,10,12-13,16,22-23H2,1-6H3,(H,54,60)/t30-,33-,42+/m1/s1.
What are the key properties of (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide?
(2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide has a molecular weight of 875.90 g/mol, XLogP of 6.25, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-[(2R,3R)-2-[6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-4-oxo-5-azaspiro[2.4]heptan-5-yl]propanamide is sourced from PubChem (CID 178066726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).