2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol

C31H37ClFN7O3S — CID 174252575

IUPAC2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2N)c2cnc(CCc3ccnc(-c4cn(C5CCC5(O)CF)nc4Cl)n3)cc12
InChIInChI=1S/C31H37ClFN7O3S/c1-18(2)22-6-7-26(39-14-19(29(39)34)16-44(3,42)43)24-13-36-21(12-23(22)24)5-4-20-9-11-35-30(37-20)25-15-40(38-28(25)32)27-8-10-31(27,41)17-33/h6-7,9,11-13,15,18-19,27,29,41H,4-5,8,10,14,16-17,34H2,1-3H3/t19-,27?,29+,31?/m1/s1
InChIKeyUIOMPZFLLCKIOU-JRXHGJPXSA-N
MW642.20 g/mol
LogP4.25
Rot. Bonds10

About 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol

2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol (PubChem CID 174252575) has the molecular formula C31H37ClFN7O3S and a molecular weight of 642.20 g/mol. Its IUPAC name is 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol
PubChem CID174252575
Molecular FormulaC31H37ClFN7O3S
Molecular Weight642.20 g/mol
Exact Mass641.24
IUPAC Name2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2N)c2cnc(CCc3ccnc(-c4cn(C5CCC5(O)CF)nc4Cl)n3)cc12
InChIInChI=1S/C31H37ClFN7O3S/c1-18(2)22-6-7-26(39-14-19(29(39)34)16-44(3,42)43)24-13-36-21(12-23(22)24)5-4-20-9-11-35-30(37-20)25-15-40(38-28(25)32)27-8-10-31(27,41)17-33/h6-7,9,11-13,15,18-19,27,29,41H,4-5,8,10,14,16-17,34H2,1-3H3/t19-,27?,29+,31?/m1/s1
InChIKeyUIOMPZFLLCKIOU-JRXHGJPXSA-N
XLogP4.25
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.20
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol?
The IUPAC name of 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol (CID 174252575) is 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol.
What is the SMILES notation for 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol?
The canonical SMILES for 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol is CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2N)c2cnc(CCc3ccnc(-c4cn(C5CCC5(O)CF)nc4Cl)n3)cc12.
What is the InChIKey of 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol?
The InChIKey is UIOMPZFLLCKIOU-JRXHGJPXSA-N. The full InChI is InChI=1S/C31H37ClFN7O3S/c1-18(2)22-6-7-26(39-14-19(29(39)34)16-44(3,42)43)24-13-36-21(12-23(22)24)5-4-20-9-11-35-30(37-20)25-15-40(38-28(25)32)27-8-10-31(27,41)17-33/h6-7,9,11-13,15,18-19,27,29,41H,4-5,8,10,14,16-17,34H2,1-3H3/t19-,27?,29+,31?/m1/s1.
What are the key properties of 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol?
2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol has a molecular weight of 642.20 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]ethyl]pyrimidin-2-yl]-3-chloropyrazol-1-yl]-1-(fluoromethyl)cyclobutan-1-ol is sourced from PubChem (CID 174252575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).