CID 170584878

C20H21BrClF3N4O3SSi — CID 170584878

IUPAC—
SMILESC[C@H](F)[Si][C@H](NC(=O)OC(C)(C)C)C(F)(F)c1oc2c(NCc3cccs3)nc(Cl)nc2c1Br
InChIInChI=1S/C20H21BrClF3N4O3SSi/c1-9(23)34-16(29-18(30)32-19(2,3)4)20(24,25)14-11(21)12-13(31-14)15(28-17(22)27-12)26-8-10-6-5-7-33-10/h5-7,9,16H,8H2,1-4H3,(H,29,30)(H,26,27,28)/t9-,16+/m1/s1
InChIKeyYULFRWYQPWIMJB-ABKXIKBNSA-N
MW597.92 g/mol
LogP6.27
Rot. Bonds8

About CID 170584878

CID 170584878 (PubChem CID 170584878) has the molecular formula C20H21BrClF3N4O3SSi and a molecular weight of 597.92 g/mol.

Molecular Properties

Compound NameCID 170584878
PubChem CID170584878
Molecular FormulaC20H21BrClF3N4O3SSi
Molecular Weight597.92 g/mol
Exact Mass595.99
IUPAC Name—
SMILESC[C@H](F)[Si][C@H](NC(=O)OC(C)(C)C)C(F)(F)c1oc2c(NCc3cccs3)nc(Cl)nc2c1Br
InChIInChI=1S/C20H21BrClF3N4O3SSi/c1-9(23)34-16(29-18(30)32-19(2,3)4)20(24,25)14-11(21)12-13(31-14)15(28-17(22)27-12)26-8-10-6-5-7-33-10/h5-7,9,16H,8H2,1-4H3,(H,29,30)(H,26,27,28)/t9-,16+/m1/s1
InChIKeyYULFRWYQPWIMJB-ABKXIKBNSA-N
XLogP6.27
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.92
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337903
tert-butyl N-[(2R,3S)-1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170584964
tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337887
tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate
CID 170330463
tert-butyl N-[(2R,3S)-1-[7-bromo-2-chloro-5-fluoro-4-(thiophen-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 178114123
tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate
CID 170335754
3-bromo-5-chloro-2-(1,1-difluoropropyl)-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170585128
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate
CID 170335614
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
2-chloro-8-methoxy-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 171562026
tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate
CID 170335825

Frequently Asked Questions

What is the IUPAC name of CID 170584878?
The IUPAC name of CID 170584878 (CID 170584878) is not available.
What is the SMILES notation for CID 170584878?
The canonical SMILES for CID 170584878 is C[C@H](F)[Si][C@H](NC(=O)OC(C)(C)C)C(F)(F)c1oc2c(NCc3cccs3)nc(Cl)nc2c1Br.
What is the InChIKey of CID 170584878?
The InChIKey is YULFRWYQPWIMJB-ABKXIKBNSA-N. The full InChI is InChI=1S/C20H21BrClF3N4O3SSi/c1-9(23)34-16(29-18(30)32-19(2,3)4)20(24,25)14-11(21)12-13(31-14)15(28-17(22)27-12)26-8-10-6-5-7-33-10/h5-7,9,16H,8H2,1-4H3,(H,29,30)(H,26,27,28)/t9-,16+/m1/s1.
What are the key properties of CID 170584878?
CID 170584878 has a molecular weight of 597.92 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170584878 is sourced from PubChem (CID 170584878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).