tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

C27H28BrClF2N6O4S — CID 90290198

IUPACtert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(N)c(Br)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c21
InChIInChI=1S/C27H28BrClF2N6O4S/c1-27(2,3)41-26(38)33-20(10-13-8-14(30)11-15(31)9-13)22-17(12-19(32)24(28)34-22)16-6-7-18(29)21-23(16)37(4)35-25(21)36-42(5,39)40/h6-9,11-12,20H,10,32H2,1-5H3,(H,33,38)(H,35,36)/t20-/m0/s1
InChIKeyMAAIAMPIPGVBLF-FQEVSTJZSA-N
MW685.98 g/mol
LogP6.09
Rot. Bonds7

About tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 90290198) has the molecular formula C27H28BrClF2N6O4S and a molecular weight of 685.98 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID90290198
Molecular FormulaC27H28BrClF2N6O4S
Molecular Weight685.98 g/mol
Exact Mass684.07
IUPAC Nametert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(N)c(Br)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c21
InChIInChI=1S/C27H28BrClF2N6O4S/c1-27(2,3)41-26(38)33-20(10-13-8-14(30)11-15(31)9-13)22-17(12-19(32)24(28)34-22)16-6-7-18(29)21-23(16)37(4)35-25(21)36-42(5,39)40/h6-9,11-12,20H,10,32H2,1-5H3,(H,33,38)(H,35,36)/t20-/m0/s1
InChIKeyMAAIAMPIPGVBLF-FQEVSTJZSA-N
XLogP6.09
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.98
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 90290198) is tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(N)c(Br)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is MAAIAMPIPGVBLF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28BrClF2N6O4S/c1-27(2,3)41-26(38)33-20(10-13-8-14(30)11-15(31)9-13)22-17(12-19(32)24(28)34-22)16-6-7-18(29)21-23(16)37(4)35-25(21)36-42(5,39)40/h6-9,11-12,20H,10,32H2,1-5H3,(H,33,38)(H,35,36)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 685.98 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90290198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).