CID 173493794

C34H35F5N9O4S- — CID 173493794

IUPAC—
SMILESCCOC(=O)/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCN3CCN(C)CC3)n2)c1
InChIInChI=1S/C34H35F5N9O4S/c1-3-52-33(50)46-53(51)24-6-4-5-23(19-24)42-31-41-20-25(30(45-31)40-11-12-48-15-13-47(2)14-16-48)21-7-10-28(27(36)17-21)43-32(49)44-29-18-22(34(37,38)39)8-9-26(29)35/h4-10,17-20H,3,11-16H2,1-2H3,(H2,43,44,49)(H2,40,41,42,45)/q-1
InChIKeyMBANQYFJCBSCKF-UHFFFAOYSA-N
MW760.77 g/mol
LogP7.15
Rot. Bonds11

About CID 173493794

CID 173493794 (PubChem CID 173493794) has the molecular formula C34H35F5N9O4S- and a molecular weight of 760.77 g/mol.

Molecular Properties

Compound NameCID 173493794
PubChem CID173493794
Molecular FormulaC34H35F5N9O4S-
Molecular Weight760.77 g/mol
Exact Mass760.25
IUPAC Name—
SMILESCCOC(=O)/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCN3CCN(C)CC3)n2)c1
InChIInChI=1S/C34H35F5N9O4S/c1-3-52-33(50)46-53(51)24-6-4-5-23(19-24)42-31-41-20-25(30(45-31)40-11-12-48-15-13-47(2)14-16-48)21-7-10-28(27(36)17-21)43-32(49)44-29-18-22(34(37,38)39)8-9-26(29)35/h4-10,17-20H,3,11-16H2,1-2H3,(H2,43,44,49)(H2,40,41,42,45)/q-1
InChIKeyMBANQYFJCBSCKF-UHFFFAOYSA-N
XLogP7.15
TPSA153.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.77
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 173493785
CID 173493785
ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 123226254
ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 24996218
1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 24992746
1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 91325571
1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143608070
1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 10144754
ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985761
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
CID 11191490
CID 89293156
CID 89293156
3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 90737479
2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline
CID 82886090

Frequently Asked Questions

What is the IUPAC name of CID 173493794?
The IUPAC name of CID 173493794 (CID 173493794) is not available.
What is the SMILES notation for CID 173493794?
The canonical SMILES for CID 173493794 is CCOC(=O)/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCN3CCN(C)CC3)n2)c1.
What is the InChIKey of CID 173493794?
The InChIKey is MBANQYFJCBSCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F5N9O4S/c1-3-52-33(50)46-53(51)24-6-4-5-23(19-24)42-31-41-20-25(30(45-31)40-11-12-48-15-13-47(2)14-16-48)21-7-10-28(27(36)17-21)43-32(49)44-29-18-22(34(37,38)39)8-9-26(29)35/h4-10,17-20H,3,11-16H2,1-2H3,(H2,43,44,49)(H2,40,41,42,45)/q-1.
What are the key properties of CID 173493794?
CID 173493794 has a molecular weight of 760.77 g/mol, XLogP of 7.15, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173493794 is sourced from PubChem (CID 173493794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).