CID 170582211

C26H21BBrFN4O6S — CID 170582211

IUPAC—
SMILES[B]C(O)(O)c1ccc(-c2ccc3cnc(CNC(=O)c4cc(Br)c5c(c4)S(=O)C(F)COC5)cc3n2)c(OC)n1
InChIInChI=1S/C26H21BBrFN4O6S/c1-38-25-16(3-5-22(33-25)26(27,35)36)19-4-2-13-9-30-15(8-20(13)32-19)10-31-24(34)14-6-18(28)17-11-39-12-23(29)40(37)21(17)7-14/h2-9,23,35-36H,10-12H2,1H3,(H,31,34)
InChIKeyUGMWVLLHPBUNIL-UHFFFAOYSA-N
MW627.26 g/mol
LogP2.59
Rot. Bonds6

About CID 170582211

CID 170582211 (PubChem CID 170582211) has the molecular formula C26H21BBrFN4O6S and a molecular weight of 627.26 g/mol.

Molecular Properties

Compound NameCID 170582211
PubChem CID170582211
Molecular FormulaC26H21BBrFN4O6S
Molecular Weight627.26 g/mol
Exact Mass626.04
IUPAC Name—
SMILES[B]C(O)(O)c1ccc(-c2ccc3cnc(CNC(=O)c4cc(Br)c5c(c4)S(=O)C(F)COC5)cc3n2)c(OC)n1
InChIInChI=1S/C26H21BBrFN4O6S/c1-38-25-16(3-5-22(33-25)26(27,35)36)19-4-2-13-9-30-15(8-20(13)32-19)10-31-24(34)14-6-18(28)17-11-39-12-23(29)40(37)21(17)7-14/h2-9,23,35-36H,10-12H2,1H3,(H,31,34)
InChIKeyUGMWVLLHPBUNIL-UHFFFAOYSA-N
XLogP2.59
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.26
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,7-difluoro-N-[[2-[2-methoxy-6-(1,1,2-trifluoropropan-2-yl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide
CID 170390535
6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 170582222
(4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170390461
(2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170582288
(4R)-N-[[2-(6-ethyl-2-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170582277
2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide
CID 170582329
(2R)-6-chloro-N-[[2-[2-(difluoromethyl)-4-ethoxypyrimidin-5-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170391708
N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544774
3-(difluoromethylsulfonimidoyl)-N-[[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665645
(2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545170
4-chloro-N-[[2-(6-cyclopropylpyrazin-2-yl)-1,6-naphthyridin-7-yl]methyl]-3-fluoro-5-methylsulfonylbenzamide
CID 170545018
(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170333888

Frequently Asked Questions

What is the IUPAC name of CID 170582211?
The IUPAC name of CID 170582211 (CID 170582211) is not available.
What is the SMILES notation for CID 170582211?
The canonical SMILES for CID 170582211 is [B]C(O)(O)c1ccc(-c2ccc3cnc(CNC(=O)c4cc(Br)c5c(c4)S(=O)C(F)COC5)cc3n2)c(OC)n1.
What is the InChIKey of CID 170582211?
The InChIKey is UGMWVLLHPBUNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BBrFN4O6S/c1-38-25-16(3-5-22(33-25)26(27,35)36)19-4-2-13-9-30-15(8-20(13)32-19)10-31-24(34)14-6-18(28)17-11-39-12-23(29)40(37)21(17)7-14/h2-9,23,35-36H,10-12H2,1H3,(H,31,34).
What are the key properties of CID 170582211?
CID 170582211 has a molecular weight of 627.26 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170582211 is sourced from PubChem (CID 170582211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).