N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide

C23H23FN6O4S — CID 167101509

IUPACN-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
SMILESC#Cc1ccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NOCC)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C23H23FN6O4S/c1-5-15-7-9-18(20(11-15)30(3)35(4,32)33)27-19-12-22(28-21-10-8-16(24)13-25-21)26-14-17(19)23(31)29-34-6-2/h1,7-14H,6H2,2-4H3,(H,29,31)(H2,25,26,27,28)
InChIKeyYVZFCMFREYYVDY-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.16
Rot. Bonds9

About N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide

N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide (PubChem CID 167101509) has the molecular formula C23H23FN6O4S and a molecular weight of 498.54 g/mol. Its IUPAC name is N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
PubChem CID167101509
Molecular FormulaC23H23FN6O4S
Molecular Weight498.54 g/mol
Exact Mass498.15
IUPAC NameN-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
SMILESC#Cc1ccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NOCC)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C23H23FN6O4S/c1-5-15-7-9-18(20(11-15)30(3)35(4,32)33)27-19-12-22(28-21-10-8-16(24)13-25-21)26-14-17(19)23(31)29-34-6-2/h1,7-14H,6H2,2-4H3,(H,29,31)(H2,25,26,27,28)
InChIKeyYVZFCMFREYYVDY-UHFFFAOYSA-N
XLogP3.16
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide
CID 163387356
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387509
4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide
CID 163387368
6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
CID 163387748
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387672
N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387624
N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
CID 170281736
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide
CID 167101402
6-chloro-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
CID 167101548
6-chloro-N-ethoxy-4-[5-fluoro-4-methyl-2-[methyl(methylsulfonyl)amino]anilino]pyridine-3-carboxamide
CID 167101251
6-[(5-cyano-2-pyridinyl)amino]-4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-methoxypyridine-3-carboxamide
CID 163387276
6-chloro-4-[4-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-N-methoxypyridine-3-carboxamide
CID 163387290

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide?
The IUPAC name of N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide (CID 167101509) is N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide is C#Cc1ccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NOCC)c(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide?
The InChIKey is YVZFCMFREYYVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4S/c1-5-15-7-9-18(20(11-15)30(3)35(4,32)33)27-19-12-22(28-21-10-8-16(24)13-25-21)26-14-17(19)23(31)29-34-6-2/h1,7-14H,6H2,2-4H3,(H,29,31)(H2,25,26,27,28).
What are the key properties of N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide?
N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 167101509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).