N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C30H35ClFN5O2 — CID 166166777

IUPACN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCC(C)N1CCCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)CC1
InChIInChI=1S/C30H35ClFN5O2/c1-21(2)35-10-5-11-36(15-14-35)29-17-23(8-9-33-29)26-19-24(32)18-25(30(26)39)22-6-7-28(27(31)16-22)37(20-38)13-12-34(3)4/h6-9,12-13,16-21,39H,5,10-11,14-15H2,1-4H3/b13-12-
InChIKeyYDXLEGANCJKIIJ-SEYXRHQNSA-N
MW552.09 g/mol
LogP5.83
Rot. Bonds8

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166166777) has the molecular formula C30H35ClFN5O2 and a molecular weight of 552.09 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID166166777
Molecular FormulaC30H35ClFN5O2
Molecular Weight552.09 g/mol
Exact Mass551.25
IUPAC NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCC(C)N1CCCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)CC1
InChIInChI=1S/C30H35ClFN5O2/c1-21(2)35-10-5-11-36(15-14-35)29-17-23(8-9-33-29)26-19-24(32)18-25(30(26)39)22-6-7-28(27(31)16-22)37(20-38)13-12-34(3)4/h6-9,12-13,16-21,39H,5,10-11,14-15H2,1-4H3/b13-12-
InChIKeyYDXLEGANCJKIIJ-SEYXRHQNSA-N
XLogP5.83
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.09
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166166777) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.
What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CC(C)N1CCCN(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-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is YDXLEGANCJKIIJ-SEYXRHQNSA-N. The full InChI is InChI=1S/C30H35ClFN5O2/c1-21(2)35-10-5-11-36(15-14-35)29-17-23(8-9-33-29)26-19-24(32)18-25(30(26)39)22-6-7-28(27(31)16-22)37(20-38)13-12-34(3)4/h6-9,12-13,16-21,39H,5,10-11,14-15H2,1-4H3/b13-12-.
What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 552.09 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166166777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).