N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide

C30H38ClF3N4O6S — CID 139332170

IUPACN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide
SMILESCC(C)(C)OCCOc1cc(C(=O)NCC(O)(c2cc3c(c(Cl)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2cc[nH]c12
InChIInChI=1S/C30H38ClF3N4O6S/c1-26(2,3)44-11-10-42-20-13-18(12-17-8-9-35-22(17)20)25(39)36-15-29(40,30(32,33)34)21-14-19-23(24(31)37-21)43-16-28(19,7)38-45(41)27(4,5)6/h8-9,12-14,35,38,40H,10-11,15-16H2,1-7H3,(H,36,39)/t28-,29?,45?/m1/s1
InChIKeyNCIXWAXRKMWHBE-QRSYYCPDSA-N
MW675.17 g/mol
LogP5.25
Rot. Bonds10

About N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide

N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide (PubChem CID 139332170) has the molecular formula C30H38ClF3N4O6S and a molecular weight of 675.17 g/mol. Its IUPAC name is N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide
PubChem CID139332170
Molecular FormulaC30H38ClF3N4O6S
Molecular Weight675.17 g/mol
Exact Mass674.22
IUPAC NameN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide
SMILESCC(C)(C)OCCOc1cc(C(=O)NCC(O)(c2cc3c(c(Cl)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2cc[nH]c12
InChIInChI=1S/C30H38ClF3N4O6S/c1-26(2,3)44-11-10-42-20-13-18(12-17-8-9-35-22(17)20)25(39)36-15-29(40,30(32,33)34)21-14-19-23(24(31)37-21)43-16-28(19,7)38-45(41)27(4,5)6/h8-9,12-14,35,38,40H,10-11,15-16H2,1-7H3,(H,36,39)/t28-,29?,45?/m1/s1
InChIKeyNCIXWAXRKMWHBE-QRSYYCPDSA-N
XLogP5.25
TPSA134.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.17
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide (CID 139332170) is N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide is CC(C)(C)OCCOc1cc(C(=O)NCC(O)(c2cc3c(c(Cl)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2cc[nH]c12.
What is the InChIKey of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide?
The InChIKey is NCIXWAXRKMWHBE-QRSYYCPDSA-N. The full InChI is InChI=1S/C30H38ClF3N4O6S/c1-26(2,3)44-11-10-42-20-13-18(12-17-8-9-35-22(17)20)25(39)36-15-29(40,30(32,33)34)21-14-19-23(24(31)37-21)43-16-28(19,7)38-45(41)27(4,5)6/h8-9,12-14,35,38,40H,10-11,15-16H2,1-7H3,(H,36,39)/t28-,29?,45?/m1/s1.
What are the key properties of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide?
N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide has a molecular weight of 675.17 g/mol, XLogP of 5.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxamide is sourced from PubChem (CID 139332170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).