5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide

C33H32F2N6O3 — CID 144982342

IUPAC5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide
SMILESCC/C=C(\c1nn(-c2cc(F)cc(F)c2)c2c1COc1cc(OC)c(-c3cncc(C(N)=O)c3C)cc1-2)N(C)C(C)(C)C#N
InChIInChI=1S/C33H32F2N6O3/c1-7-8-27(40(5)33(3,4)17-36)30-26-16-44-29-13-28(43-6)22(24-14-38-15-25(18(24)2)32(37)42)12-23(29)31(26)41(39-30)21-10-19(34)9-20(35)11-21/h8-15H,7,16H2,1-6H3,(H2,37,42)/b27-8+
InChIKeyPCDURWXOPFBBMB-FLUNURKVSA-N
MW598.65 g/mol
LogP6.17
Rot. Bonds8

About 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide

5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide (PubChem CID 144982342) has the molecular formula C33H32F2N6O3 and a molecular weight of 598.65 g/mol. Its IUPAC name is 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide
PubChem CID144982342
Molecular FormulaC33H32F2N6O3
Molecular Weight598.65 g/mol
Exact Mass598.25
IUPAC Name5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide
SMILESCC/C=C(\c1nn(-c2cc(F)cc(F)c2)c2c1COc1cc(OC)c(-c3cncc(C(N)=O)c3C)cc1-2)N(C)C(C)(C)C#N
InChIInChI=1S/C33H32F2N6O3/c1-7-8-27(40(5)33(3,4)17-36)30-26-16-44-29-13-28(43-6)22(24-14-38-15-25(18(24)2)32(37)42)12-23(29)31(26)41(39-30)21-10-19(34)9-20(35)11-21/h8-15H,7,16H2,1-6H3,(H2,37,42)/b27-8+
InChIKeyPCDURWXOPFBBMB-FLUNURKVSA-N
XLogP6.17
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide with MolForge

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Related Compounds

5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide
CID 144982297
N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615276
N-(2-cyanopropan-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615302
4-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluoropyridine-2-carboxamide
CID 118615745
3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid
CID 118615250
N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615273
N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615229
N-tert-butyl-8-(3-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615885
N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615609
N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615871
N-tert-butyl-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056434
N-tert-butyl-7-methoxy-N-methyl-8-pyrimidin-5-yl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056510

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide?
The IUPAC name of 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide (CID 144982342) is 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide is CC/C=C(\c1nn(-c2cc(F)cc(F)c2)c2c1COc1cc(OC)c(-c3cncc(C(N)=O)c3C)cc1-2)N(C)C(C)(C)C#N.
What is the InChIKey of 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide?
The InChIKey is PCDURWXOPFBBMB-FLUNURKVSA-N. The full InChI is InChI=1S/C33H32F2N6O3/c1-7-8-27(40(5)33(3,4)17-36)30-26-16-44-29-13-28(43-6)22(24-14-38-15-25(18(24)2)32(37)42)12-23(29)31(26)41(39-30)21-10-19(34)9-20(35)11-21/h8-15H,7,16H2,1-6H3,(H2,37,42)/b27-8+.
What are the key properties of 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide?
5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide has a molecular weight of 598.65 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-1-[2-cyanopropan-2-yl(methyl)amino]but-1-enyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 144982342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).