4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate

C25H33FN4O2 — CID 158120402

IUPAC4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate
SMILESCC(C)(F)CN1CCC(Cn2cc(Cc3ccc(C(N)=O)cc3)c3cccnc32)CC1.O
InChIInChI=1S/C25H31FN4O.H2O/c1-25(2,26)17-29-12-9-19(10-13-29)15-30-16-21(22-4-3-11-28-24(22)30)14-18-5-7-20(8-6-18)23(27)31;/h3-8,11,16,19H,9-10,12-15,17H2,1-2H3,(H2,27,31);1H2
InChIKeyKZZAMHAKIONZKM-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.36
Rot. Bonds7

About 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate

4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate (PubChem CID 158120402) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate.

Molecular Properties

Compound Name4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate
PubChem CID158120402
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate
SMILESCC(C)(F)CN1CCC(Cn2cc(Cc3ccc(C(N)=O)cc3)c3cccnc32)CC1.O
InChIInChI=1S/C25H31FN4O.H2O/c1-25(2,26)17-29-12-9-19(10-13-29)15-30-16-21(22-4-3-11-28-24(22)30)14-18-5-7-20(8-6-18)23(27)31;/h3-8,11,16,19H,9-10,12-15,17H2,1-2H3,(H2,27,31);1H2
InChIKeyKZZAMHAKIONZKM-UHFFFAOYSA-N
XLogP3.36
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate with MolForge

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Related Compounds

methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118212123
lithium 1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-3H-pyrrolo[2,3-b]pyridin-3-ide
CID 118211876
methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118212035
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72700347
4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate
CID 162335155
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
CID 118211818
2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
CID 79621679
N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
CID 66411417
3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide
CID 66412968
N-[[1-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine
CID 66412218
2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylic acid
CID 141382276
[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 53145435

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate?
The IUPAC name of 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate (CID 158120402) is 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate.
What is the SMILES notation for 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate?
The canonical SMILES for 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate is CC(C)(F)CN1CCC(Cn2cc(Cc3ccc(C(N)=O)cc3)c3cccnc32)CC1.O.
What is the InChIKey of 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate?
The InChIKey is KZZAMHAKIONZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O.H2O/c1-25(2,26)17-29-12-9-19(10-13-29)15-30-16-21(22-4-3-11-28-24(22)30)14-18-5-7-20(8-6-18)23(27)31;/h3-8,11,16,19H,9-10,12-15,17H2,1-2H3,(H2,27,31);1H2.
What are the key properties of 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate?
4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate has a molecular weight of 440.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate is sourced from PubChem (CID 158120402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).