methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid

C22H26F3N7O4S — CID 51033801

IUPACmethyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
SMILESCC(C)n1cc(-c2ccnc(NC[C@H](C)N(C)C(=O)O)n2)c(-c2cc(F)c(F)c(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C22H26F3N7O4S/c1-11(2)32-10-14(16-6-7-26-21(28-16)27-9-12(3)31(4)22(33)34)19(29-32)13-8-15(23)18(25)20(17(13)24)30-37(5,35)36/h6-8,10-12,30H,9H2,1-5H3,(H,33,34)(H,26,27,28)/t12-/m0/s1
InChIKeyMUHWRZJSFBQGDW-LBPRGKRZSA-N
MW541.56 g/mol
LogP3.79
Rot. Bonds9

About methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid

methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid (PubChem CID 51033801) has the molecular formula C22H26F3N7O4S and a molecular weight of 541.56 g/mol. Its IUPAC name is methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
PubChem CID51033801
Molecular FormulaC22H26F3N7O4S
Molecular Weight541.56 g/mol
Exact Mass541.17
IUPAC Namemethyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
SMILESCC(C)n1cc(-c2ccnc(NC[C@H](C)N(C)C(=O)O)n2)c(-c2cc(F)c(F)c(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C22H26F3N7O4S/c1-11(2)32-10-14(16-6-7-26-21(28-16)27-9-12(3)31(4)22(33)34)19(29-32)13-8-15(23)18(25)20(17(13)24)30-37(5,35)36/h6-8,10-12,30H,9H2,1-5H3,(H,33,34)(H,26,27,28)/t12-/m0/s1
InChIKeyMUHWRZJSFBQGDW-LBPRGKRZSA-N
XLogP3.79
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The IUPAC name of methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid (CID 51033801) is methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid is CC(C)n1cc(-c2ccnc(NC[C@H](C)N(C)C(=O)O)n2)c(-c2cc(F)c(F)c(NS(C)(=O)=O)c2F)n1.
What is the InChIKey of methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The InChIKey is MUHWRZJSFBQGDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H26F3N7O4S/c1-11(2)32-10-14(16-6-7-26-21(28-16)27-9-12(3)31(4)22(33)34)19(29-32)13-8-15(23)18(25)20(17(13)24)30-37(5,35)36/h6-8,10-12,30H,9H2,1-5H3,(H,33,34)(H,26,27,28)/t12-/m0/s1.
What are the key properties of methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid has a molecular weight of 541.56 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2S)-1-[[4-[1-propan-2-yl-3-[2,4,5-trifluoro-3-(methanesulfonamido)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 51033801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).