(3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde

C26H35ClF2N4O3 — CID 164594723

IUPAC(3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde
SMILESC=O.C=O.CC.CNc1ncc(F)cc1Nc1ccc(Cl)c([C@@H]2CC/C(=C(/C)C(C)=O)N(C)C2)c1F
InChIInChI=1S/C22H25ClF2N4O.C2H6.2CH2O/c1-12(13(2)30)19-8-5-14(11-29(19)4)20-16(23)6-7-17(21(20)25)28-18-9-15(24)10-27-22(18)26-3;3*1-2/h6-7,9-10,14,28H,5,8,11H2,1-4H3,(H,26,27);1-2H3;2*1H2/b19-12+;;;/t14-;;;/m1.../s1
InChIKeyHPLPREQQWDWERU-NFUGHZCGSA-N
MW525.04 g/mol
LogP6.13
Rot. Bonds5

About (3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde

(3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde (PubChem CID 164594723) has the molecular formula C26H35ClF2N4O3 and a molecular weight of 525.04 g/mol. Its IUPAC name is (3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde.

Molecular Properties

Compound Name(3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde
PubChem CID164594723
Molecular FormulaC26H35ClF2N4O3
Molecular Weight525.04 g/mol
Exact Mass524.24
IUPAC Name(3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde
SMILESC=O.C=O.CC.CNc1ncc(F)cc1Nc1ccc(Cl)c([C@@H]2CC/C(=C(/C)C(C)=O)N(C)C2)c1F
InChIInChI=1S/C22H25ClF2N4O.C2H6.2CH2O/c1-12(13(2)30)19-8-5-14(11-29(19)4)20-16(23)6-7-17(21(20)25)28-18-9-15(24)10-27-22(18)26-3;3*1-2/h6-7,9-10,14,28H,5,8,11H2,1-4H3,(H,26,27);1-2H3;2*1H2/b19-12+;;;/t14-;;;/m1.../s1
InChIKeyHPLPREQQWDWERU-NFUGHZCGSA-N
XLogP6.13
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.04
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one
CID 164594647
N-[(3E)-3-[(5S)-5-[3-[[(2-ethyl-5-ethynyl-3-pyridinyl)-dimethylidene-λ6-sulfanyl]amino]-2,6-difluorophenyl]-1-methylpiperidin-2-ylidene]but-1-en-2-yl]-N'-methylethanimidamide
CID 164594527
N-[1-[(6R)-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)amino]-2,6-difluorophenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]ethenyl]-N'-methylethanimidamide;formaldehyde
CID 164594172
5-fluoro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridine-3-carboxylic acid
CID 106257124
4-(4-chloro-2,3-dimethylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412903
5-fluoro-2-(methylamino)-N-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 114034924
5-chloro-N-(2-chloro-4-fluorophenyl)-6-(methylamino)pyridine-3-carboxamide
CID 62166998
[6-chloro-4-(2-chloro-5-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412217
5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-1-methylpiperidin-2-one
CID 79728769
5-chloro-N-(4-fluorophenyl)-6-(methylamino)pyridine-3-carboxamide
CID 62167429
5-chloro-N-(4-fluoro-2-methoxyphenyl)-6-(methylamino)pyridine-3-carboxamide
CID 62175694
5-chloro-N-methyl-6-(methylamino)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 62166006

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde?
The IUPAC name of (3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde (CID 164594723) is (3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde.
What is the SMILES notation for (3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde?
The canonical SMILES for (3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde is C=O.C=O.CC.CNc1ncc(F)cc1Nc1ccc(Cl)c([C@@H]2CC/C(=C(/C)C(C)=O)N(C)C2)c1F.
What is the InChIKey of (3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde?
The InChIKey is HPLPREQQWDWERU-NFUGHZCGSA-N. The full InChI is InChI=1S/C22H25ClF2N4O.C2H6.2CH2O/c1-12(13(2)30)19-8-5-14(11-29(19)4)20-16(23)6-7-17(21(20)25)28-18-9-15(24)10-27-22(18)26-3;3*1-2/h6-7,9-10,14,28H,5,8,11H2,1-4H3,(H,26,27);1-2H3;2*1H2/b19-12+;;;/t14-;;;/m1.../s1.
What are the key properties of (3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde?
(3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde has a molecular weight of 525.04 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde is sourced from PubChem (CID 164594723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).