N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C31H37ClFN5O4 — CID 166166735

IUPACN-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCOCC(COC)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)CC1
InChIInChI=1S/C31H37ClFN5O4/c1-35(2)9-10-38(21-39)29-6-5-22(15-28(29)32)26-17-24(33)18-27(31(26)40)23-7-8-34-30(16-23)37-13-11-36(12-14-37)25(19-41-3)20-42-4/h5-10,15-18,21,25,40H,11-14,19-20H2,1-4H3/b10-9-
InChIKeySBRYBMLWCZPSND-KTKRTIGZSA-N
MW598.12 g/mol
LogP4.69
Rot. Bonds12

About N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166166735) has the molecular formula C31H37ClFN5O4 and a molecular weight of 598.12 g/mol. Its IUPAC name is N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID166166735
Molecular FormulaC31H37ClFN5O4
Molecular Weight598.12 g/mol
Exact Mass597.25
IUPAC NameN-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCOCC(COC)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)CC1
InChIInChI=1S/C31H37ClFN5O4/c1-35(2)9-10-38(21-39)29-6-5-22(15-28(29)32)26-17-24(33)18-27(31(26)40)23-7-8-34-30(16-23)37-13-11-36(12-14-37)25(19-41-3)20-42-4/h5-10,15-18,21,25,40H,11-14,19-20H2,1-4H3/b10-9-
InChIKeySBRYBMLWCZPSND-KTKRTIGZSA-N
XLogP4.69
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.12
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The IUPAC name of N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166166735) is N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.
What is the SMILES notation for N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The canonical SMILES for N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is COCC(COC)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)CC1.
What is the InChIKey of N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is SBRYBMLWCZPSND-KTKRTIGZSA-N. The full InChI is InChI=1S/C31H37ClFN5O4/c1-35(2)9-10-38(21-39)29-6-5-22(15-28(29)32)26-17-24(33)18-27(31(26)40)23-7-8-34-30(16-23)37-13-11-36(12-14-37)25(19-41-3)20-42-4/h5-10,15-18,21,25,40H,11-14,19-20H2,1-4H3/b10-9-.
What are the key properties of N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 598.12 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[3-[2-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166166735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).