(6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide

C24H25F3N4O4S — CID 70370467

IUPAC(6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc2c(n1)C[C@@H](C1CC1)n1c-2c(C(N)=O)c2cc(F)c(OC(F)F)cc21
InChIInChI=1S/C24H25F3N4O4S/c1-24(2,3)36(33,34)30-19-7-6-12-15(29-19)9-16(11-4-5-11)31-17-10-18(35-23(26)27)14(25)8-13(17)20(21(12)31)22(28)32/h6-8,10-11,16,23H,4-5,9H2,1-3H3,(H2,28,32)(H,29,30)/t16-/m0/s1
InChIKeyBTPJKIDNFGKTGX-INIZCTEOSA-N
MW522.55 g/mol
LogP4.59
Rot. Bonds6

About (6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide

(6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide (PubChem CID 70370467) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is (6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide.

Molecular Properties

Compound Name(6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide
PubChem CID70370467
Molecular FormulaC24H25F3N4O4S
Molecular Weight522.55 g/mol
Exact Mass522.15
IUPAC Name(6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc2c(n1)C[C@@H](C1CC1)n1c-2c(C(N)=O)c2cc(F)c(OC(F)F)cc21
InChIInChI=1S/C24H25F3N4O4S/c1-24(2,3)36(33,34)30-19-7-6-12-15(29-19)9-16(11-4-5-11)31-17-10-18(35-23(26)27)14(25)8-13(17)20(21(12)31)22(28)32/h6-8,10-11,16,23H,4-5,9H2,1-3H3,(H2,28,32)(H,29,30)/t16-/m0/s1
InChIKeyBTPJKIDNFGKTGX-INIZCTEOSA-N
XLogP4.59
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide?
The IUPAC name of (6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide (CID 70370467) is (6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide.
What is the SMILES notation for (6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide?
The canonical SMILES for (6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide is CC(C)(C)S(=O)(=O)Nc1ccc2c(n1)C[C@@H](C1CC1)n1c-2c(C(N)=O)c2cc(F)c(OC(F)F)cc21.
What is the InChIKey of (6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide?
The InChIKey is BTPJKIDNFGKTGX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25F3N4O4S/c1-24(2,3)36(33,34)30-19-7-6-12-15(29-19)9-16(11-4-5-11)31-17-10-18(35-23(26)27)14(25)8-13(17)20(21(12)31)22(28)32/h6-8,10-11,16,23H,4-5,9H2,1-3H3,(H2,28,32)(H,29,30)/t16-/m0/s1.
What are the key properties of (6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide?
(6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide has a molecular weight of 522.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(tert-butylsulfonylamino)-6-cyclopropyl-9-(difluoromethoxy)-10-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridine-12-carboxamide is sourced from PubChem (CID 70370467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).