[1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid

C30H33F3N6O4S2 — CID 66915103

IUPAC[1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(NCC(NC(=O)O)C(C)(C)C)n2)s1
InChIInChI=1S/C30H33F3N6O4S2/c1-29(2,3)22(37-28(40)41)15-35-27-34-13-12-20(36-27)25-24(38-26(44-25)30(4,5)6)17-8-7-9-19(23(17)33)39-45(42,43)21-14-16(31)10-11-18(21)32/h7-14,22,37,39H,15H2,1-6H3,(H,40,41)(H,34,35,36)
InChIKeyHYOMQSGTRFXWOQ-UHFFFAOYSA-N
MW662.76 g/mol
LogP6.88
Rot. Bonds9

About [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66915103) has the molecular formula C30H33F3N6O4S2 and a molecular weight of 662.76 g/mol. Its IUPAC name is [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66915103
Molecular FormulaC30H33F3N6O4S2
Molecular Weight662.76 g/mol
Exact Mass662.20
IUPAC Name[1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(NCC(NC(=O)O)C(C)(C)C)n2)s1
InChIInChI=1S/C30H33F3N6O4S2/c1-29(2,3)22(37-28(40)41)15-35-27-34-13-12-20(36-27)25-24(38-26(44-25)30(4,5)6)17-8-7-9-19(23(17)33)39-45(42,43)21-14-16(31)10-11-18(21)32/h7-14,22,37,39H,15H2,1-6H3,(H,40,41)(H,34,35,36)
InChIKeyHYOMQSGTRFXWOQ-UHFFFAOYSA-N
XLogP6.88
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66915103) is [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(NCC(NC(=O)O)C(C)(C)C)n2)s1.
What is the InChIKey of [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is HYOMQSGTRFXWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O4S2/c1-29(2,3)22(37-28(40)41)15-35-27-34-13-12-20(36-27)25-24(38-26(44-25)30(4,5)6)17-8-7-9-19(23(17)33)39-45(42,43)21-14-16(31)10-11-18(21)32/h7-14,22,37,39H,15H2,1-6H3,(H,40,41)(H,34,35,36).
What are the key properties of [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 662.76 g/mol, XLogP of 6.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66915103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).