(2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide

C24H27F2N5O3S — CID 172547703

IUPAC(2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide
SMILESCOc1cc(F)ccc1-c1cc(Nc2cc(C[S@](C)(=O)=N[C@H](C(N)=O)C(C)C)ccn2)ncc1F
InChIInChI=1S/C24H27F2N5O3S/c1-14(2)23(24(27)32)31-35(4,33)13-15-7-8-28-21(9-15)30-22-11-18(19(26)12-29-22)17-6-5-16(25)10-20(17)34-3/h5-12,14,23H,13H2,1-4H3,(H2,27,32)(H,28,29,30)/t23-,35-/m0/s1
InChIKeySOCJBORDIIJTEM-NMRUTFGKSA-N
MW503.58 g/mol
LogP4.28
Rot. Bonds9

About (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide

(2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide (PubChem CID 172547703) has the molecular formula C24H27F2N5O3S and a molecular weight of 503.58 g/mol. Its IUPAC name is (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide
PubChem CID172547703
Molecular FormulaC24H27F2N5O3S
Molecular Weight503.58 g/mol
Exact Mass503.18
IUPAC Name(2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide
SMILESCOc1cc(F)ccc1-c1cc(Nc2cc(C[S@](C)(=O)=N[C@H](C(N)=O)C(C)C)ccn2)ncc1F
InChIInChI=1S/C24H27F2N5O3S/c1-14(2)23(24(27)32)31-35(4,33)13-15-7-8-28-21(9-15)30-22-11-18(19(26)12-29-22)17-6-5-16(25)10-20(17)34-3/h5-12,14,23H,13H2,1-4H3,(H2,27,32)(H,28,29,30)/t23-,35-/m0/s1
InChIKeySOCJBORDIIJTEM-NMRUTFGKSA-N
XLogP4.28
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]urea
CID 74767096
4-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-4-oxobutanoic acid
CID 176837125
N-[4-[(ethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-amine
CID 90165609
N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-amine
CID 74767093
N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-(4-prop-2-ynylpiperidin-1-yl)acetamide
CID 176837150
N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-2,3-dimethylhexanamide
CID 123687326
6-fluoro-N-[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-4-(methylsulfanylmethyl)pyridin-2-amine
CID 90104258
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyridin-2-amine
CID 118367659
2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 71515941
2,2,2-trifluoro-N-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-6-(trifluoromethyl)-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]acetamide
CID 123257435
N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide
CID 171638023
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 71515937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide (CID 172547703) is (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide is COc1cc(F)ccc1-c1cc(Nc2cc(C[S@](C)(=O)=N[C@H](C(N)=O)C(C)C)ccn2)ncc1F.
What is the InChIKey of (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide?
The InChIKey is SOCJBORDIIJTEM-NMRUTFGKSA-N. The full InChI is InChI=1S/C24H27F2N5O3S/c1-14(2)23(24(27)32)31-35(4,33)13-15-7-8-28-21(9-15)30-22-11-18(19(26)12-29-22)17-6-5-16(25)10-20(17)34-3/h5-12,14,23H,13H2,1-4H3,(H2,27,32)(H,28,29,30)/t23-,35-/m0/s1.
What are the key properties of (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide?
(2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide has a molecular weight of 503.58 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methylbutanamide is sourced from PubChem (CID 172547703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).