6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C30H31ClF3N9O2 — CID 174201033

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCC(c1cnc(N2CCC2CN2C[C@H](O)C[C@H]2C)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C30H31ClF3N9O2/c1-16-7-21(44)15-41(16)14-20-5-6-42(20)30-36-8-18(9-37-30)17(2)43-13-19(10-38-43)39-29(45)25-12-35-11-24(40-25)26-22(28(33)34)3-4-23(31)27(26)32/h3-4,8-13,16-17,20-21,28,44H,5-7,14-15H2,1-2H3,(H,39,45)/t16-,17?,20?,21-/m1/s1
InChIKeyUVMTXIHHVUMHAX-KQRDDFEUSA-N
MW642.09 g/mol
LogP4.76
Rot. Bonds9

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 174201033) has the molecular formula C30H31ClF3N9O2 and a molecular weight of 642.09 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID174201033
Molecular FormulaC30H31ClF3N9O2
Molecular Weight642.09 g/mol
Exact Mass641.22
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCC(c1cnc(N2CCC2CN2C[C@H](O)C[C@H]2C)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C30H31ClF3N9O2/c1-16-7-21(44)15-41(16)14-20-5-6-42(20)30-36-8-18(9-37-30)17(2)43-13-19(10-38-43)39-29(45)25-12-35-11-24(40-25)26-22(28(33)34)3-4-23(31)27(26)32/h3-4,8-13,16-17,20-21,28,44H,5-7,14-15H2,1-2H3,(H,39,45)/t16-,17?,20?,21-/m1/s1
InChIKeyUVMTXIHHVUMHAX-KQRDDFEUSA-N
XLogP4.76
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.09
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 174200492
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[(2S)-2-[1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 170542838
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(1R)-1-[[(1R,2R)-2-hydroxycyclopentyl]amino]ethyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 174200457
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520401
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 170542817
N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide
CID 174158877
N-[1-[(1R)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide
CID 174158876
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 170542874
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520278
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 166898769
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3-chloro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 168679575
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 174158880

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 174201033) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC(c1cnc(N2CCC2CN2C[C@H](O)C[C@H]2C)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is UVMTXIHHVUMHAX-KQRDDFEUSA-N. The full InChI is InChI=1S/C30H31ClF3N9O2/c1-16-7-21(44)15-41(16)14-20-5-6-42(20)30-36-8-18(9-37-30)17(2)43-13-19(10-38-43)39-29(45)25-12-35-11-24(40-25)26-22(28(33)34)3-4-23(31)27(26)32/h3-4,8-13,16-17,20-21,28,44H,5-7,14-15H2,1-2H3,(H,39,45)/t16-,17?,20?,21-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 642.09 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174201033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).