tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C34H31ClF7N7O7S — CID 166525601

IUPACtert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCn1nc(NC(=O)CS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)OC(C)(C)C)nc4nc(OCC(F)(F)C(F)(F)F)ccc4c3=O)c21
InChIInChI=1S/C34H31ClF7N7O7S/c1-32(2,3)56-31(52)43-21(12-16-10-17(36)13-18(37)11-16)29-46-27-19(6-9-24(45-27)55-15-33(38,39)34(40,41)42)30(51)49(29)22-8-7-20(35)25-26(22)48(4)47-28(25)44-23(50)14-57(5,53)54/h6-11,13,21H,12,14-15H2,1-5H3,(H,43,52)(H,44,47,50)/t21-/m0/s1
InChIKeyAXHUWBYOZYFXQS-NRFANRHFSA-N
MW850.17 g/mol
LogP5.97
Rot. Bonds11

About tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 166525601) has the molecular formula C34H31ClF7N7O7S and a molecular weight of 850.17 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID166525601
Molecular FormulaC34H31ClF7N7O7S
Molecular Weight850.17 g/mol
Exact Mass849.16
IUPAC Nametert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCn1nc(NC(=O)CS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)OC(C)(C)C)nc4nc(OCC(F)(F)C(F)(F)F)ccc4c3=O)c21
InChIInChI=1S/C34H31ClF7N7O7S/c1-32(2,3)56-31(52)43-21(12-16-10-17(36)13-18(37)11-16)29-46-27-19(6-9-24(45-27)55-15-33(38,39)34(40,41)42)30(51)49(29)22-8-7-20(35)25-26(22)48(4)47-28(25)44-23(50)14-57(5,53)54/h6-11,13,21H,12,14-15H2,1-5H3,(H,43,52)(H,44,47,50)/t21-/m0/s1
InChIKeyAXHUWBYOZYFXQS-NRFANRHFSA-N
XLogP5.97
TPSA176.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.17
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 166525601) is tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is Cn1nc(NC(=O)CS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)OC(C)(C)C)nc4nc(OCC(F)(F)C(F)(F)F)ccc4c3=O)c21.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is AXHUWBYOZYFXQS-NRFANRHFSA-N. The full InChI is InChI=1S/C34H31ClF7N7O7S/c1-32(2,3)56-31(52)43-21(12-16-10-17(36)13-18(37)11-16)29-46-27-19(6-9-24(45-27)55-15-33(38,39)34(40,41)42)30(51)49(29)22-8-7-20(35)25-26(22)48(4)47-28(25)44-23(50)14-57(5,53)54/h6-11,13,21H,12,14-15H2,1-5H3,(H,43,52)(H,44,47,50)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 850.17 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 166525601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).