[4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C25H24ClF2N3O4 — CID 174161821

IUPAC[4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCc1c(Cc2ccnc(N(C(=O)O)C(=O)OC(C)(C)C)c2F)cccc1Nc1ccc(Cl)cc1F
InChIInChI=1S/C25H24ClF2N3O4/c1-14-15(6-5-7-19(14)30-20-9-8-17(26)13-18(20)27)12-16-10-11-29-22(21(16)28)31(23(32)33)24(34)35-25(2,3)4/h5-11,13,30H,12H2,1-4H3,(H,32,33)
InChIKeyRTZBHXODTMICQX-UHFFFAOYSA-N
MW503.93 g/mol
LogP7.08
Rot. Bonds5

About [4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 174161821) has the molecular formula C25H24ClF2N3O4 and a molecular weight of 503.93 g/mol. Its IUPAC name is [4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID174161821
Molecular FormulaC25H24ClF2N3O4
Molecular Weight503.93 g/mol
Exact Mass503.14
IUPAC Name[4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCc1c(Cc2ccnc(N(C(=O)O)C(=O)OC(C)(C)C)c2F)cccc1Nc1ccc(Cl)cc1F
InChIInChI=1S/C25H24ClF2N3O4/c1-14-15(6-5-7-19(14)30-20-9-8-17(26)13-18(20)27)12-16-10-11-29-22(21(16)28)31(23(32)33)24(34)35-25(2,3)4/h5-11,13,30H,12H2,1-4H3,(H,32,33)
InChIKeyRTZBHXODTMICQX-UHFFFAOYSA-N
XLogP7.08
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.93
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161657
tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161497
4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine
CID 174163632
(3-fluoro-4-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161572
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
N-(4-chloro-2-fluorophenyl)-5-[(3-fluoro-2-methylsulfonyl-4-pyridinyl)methyl]-4-methylpyridin-3-amine
CID 174161802
tert-butyl N-[4-[[5-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]carbamate
CID 174161946
[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 118093061
N-[4-[[5-(4-bromo-2-fluoroanilino)-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-methylsulfonylmethanesulfonamide
CID 174161666
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate
CID 166833028
4-[[4-chloro-5-(4-chloro-2-fluoroanilino)-3-pyridinyl]methyl]-3-fluoro-2-(2-methyl-2-sulfinohydrazinyl)pyridine
CID 176551898
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 174161821) is [4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is Cc1c(Cc2ccnc(N(C(=O)O)C(=O)OC(C)(C)C)c2F)cccc1Nc1ccc(Cl)cc1F.
What is the InChIKey of [4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is RTZBHXODTMICQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O4/c1-14-15(6-5-7-19(14)30-20-9-8-17(26)13-18(20)27)12-16-10-11-29-22(21(16)28)31(23(32)33)24(34)35-25(2,3)4/h5-11,13,30H,12H2,1-4H3,(H,32,33).
What are the key properties of [4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 503.93 g/mol, XLogP of 7.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-chloro-2-fluoroanilino)-2-methylphenyl]methyl]-3-fluoro-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 174161821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).