tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate

C42H38ClF2N7O3 — CID 152585590

IUPACtert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate
SMILESCN(CC(Cc1ccc(Cl)c(F)c1)C(=O)c1c(-c2cc(-c3ccnc(Nc4ccnn4C)n3)cc(F)n2)ccc2c1Cc1ccccc1-2)C(=O)OC(C)(C)C
InChIInChI=1S/C42H38ClF2N7O3/c1-42(2,3)55-41(54)51(4)23-27(18-24-10-13-32(43)33(44)19-24)39(53)38-30(12-11-29-28-9-7-6-8-25(28)20-31(29)38)35-21-26(22-36(45)48-35)34-14-16-46-40(49-34)50-37-15-17-47-52(37)5/h6-17,19,21-22,27H,18,20,23H2,1-5H3,(H,46,49,50)
InChIKeyYUJUEEAABLSHRD-UHFFFAOYSA-N
MW762.26 g/mol
LogP9.09
Rot. Bonds10

About tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate

tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate (PubChem CID 152585590) has the molecular formula C42H38ClF2N7O3 and a molecular weight of 762.26 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate
PubChem CID152585590
Molecular FormulaC42H38ClF2N7O3
Molecular Weight762.26 g/mol
Exact Mass761.27
IUPAC Nametert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate
SMILESCN(CC(Cc1ccc(Cl)c(F)c1)C(=O)c1c(-c2cc(-c3ccnc(Nc4ccnn4C)n3)cc(F)n2)ccc2c1Cc1ccccc1-2)C(=O)OC(C)(C)C
InChIInChI=1S/C42H38ClF2N7O3/c1-42(2,3)55-41(54)51(4)23-27(18-24-10-13-32(43)33(44)19-24)39(53)38-30(12-11-29-28-9-7-6-8-25(28)20-31(29)38)35-21-26(22-36(45)48-35)34-14-16-46-40(49-34)50-37-15-17-47-52(37)5/h6-17,19,21-22,27H,18,20,23H2,1-5H3,(H,46,49,50)
InChIKeyYUJUEEAABLSHRD-UHFFFAOYSA-N
XLogP9.09
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.26
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 155553718
tert-butyl N-[2-[(4-chloro-3-fluoro-phenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridyl]hydrazino]-3-oxo-propyl]-N-methyl-carbamate
CID 118142878
tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridine-2-carbonyl]hydrazinyl]-3-oxopropyl]-N-methylcarbamate
CID 141707022
tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride
CID 158961510
tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 171761633
Tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 158262523
Tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 158961512

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate (CID 152585590) is tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate is CN(CC(Cc1ccc(Cl)c(F)c1)C(=O)c1c(-c2cc(-c3ccnc(Nc4ccnn4C)n3)cc(F)n2)ccc2c1Cc1ccccc1-2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate?
The InChIKey is YUJUEEAABLSHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38ClF2N7O3/c1-42(2,3)55-41(54)51(4)23-27(18-24-10-13-32(43)33(44)19-24)39(53)38-30(12-11-29-28-9-7-6-8-25(28)20-31(29)38)35-21-26(22-36(45)48-35)34-14-16-46-40(49-34)50-37-15-17-47-52(37)5/h6-17,19,21-22,27H,18,20,23H2,1-5H3,(H,46,49,50).
What are the key properties of tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate?
tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate has a molecular weight of 762.26 g/mol, XLogP of 9.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate is sourced from PubChem (CID 152585590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).