tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate

C20H20BrF3N4O2 — CID 118974671

IUPACtert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate
SMILESCc1ncc2c(n1)C[C@](c1cc(Br)ccc1F)(C(F)F)N=C2NC(=O)OC(C)(C)C
InChIInChI=1S/C20H20BrF3N4O2/c1-10-25-9-12-15(26-10)8-20(17(23)24,13-7-11(21)5-6-14(13)22)28-16(12)27-18(29)30-19(2,3)4/h5-7,9,17H,8H2,1-4H3,(H,27,28,29)/t20-/m0/s1
InChIKeyQQEDKAFSQNBJTI-FQEVSTJZSA-N
MW485.30 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate

tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate (PubChem CID 118974671) has the molecular formula C20H20BrF3N4O2 and a molecular weight of 485.30 g/mol. Its IUPAC name is tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate
PubChem CID118974671
Molecular FormulaC20H20BrF3N4O2
Molecular Weight485.30 g/mol
Exact Mass484.07
IUPAC Nametert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate
SMILESCc1ncc2c(n1)C[C@](c1cc(Br)ccc1F)(C(F)F)N=C2NC(=O)OC(C)(C)C
InChIInChI=1S/C20H20BrF3N4O2/c1-10-25-9-12-15(26-10)8-20(17(23)24,13-7-11(21)5-6-14(13)22)28-16(12)27-18(29)30-19(2,3)4/h5-7,9,17H,8H2,1-4H3,(H,27,28,29)/t20-/m0/s1
InChIKeyQQEDKAFSQNBJTI-FQEVSTJZSA-N
XLogP4.67
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.30
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 135137348
tert-butyl N-(6-bromo-1H-indol-2-yl)carbamate
CID 155039795
tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 135140590
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756
tert-butyl N-[2-acetamido-5-[5-(1-fluoroethyl)-2-pyridinyl]-4-pyridinyl]carbamate
CID 170731235
tert-butyl N-(5-fluoro-6-sulfanylidene-1H-pyridin-2-yl)carbamate
CID 172716327
[3-(2,7-dimethyl-5-sulfanylidene-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-fluorophenyl]carbamic acid
CID 118958856
tert-butyl N-(7-bromo-2-methylquinazolin-4-yl)carbamate
CID 164517252
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate (CID 118974671) is tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate is Cc1ncc2c(n1)C[C@](c1cc(Br)ccc1F)(C(F)F)N=C2NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate?
The InChIKey is QQEDKAFSQNBJTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20BrF3N4O2/c1-10-25-9-12-15(26-10)8-20(17(23)24,13-7-11(21)5-6-14(13)22)28-16(12)27-18(29)30-19(2,3)4/h5-7,9,17H,8H2,1-4H3,(H,27,28,29)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate?
tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate has a molecular weight of 485.30 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-(difluoromethyl)-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 118974671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).