N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide

C36H47FN6O4 — CID 162225536

IUPACN-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide
SMILESCC(C)(O)C1CCN(CCOc2cc3c(cn2)C/C(=N\C(=O)c2cccc(F)c2)N3C2CCC(C(=O)N3C[C@@H]4C[C@H]3CN4)CC2)CC1
InChIInChI=1S/C36H47FN6O4/c1-36(2,46)26-10-12-41(13-11-26)14-15-47-33-19-31-25(20-39-33)17-32(40-34(44)24-4-3-5-27(37)16-24)43(31)29-8-6-23(7-9-29)35(45)42-22-28-18-30(42)21-38-28/h3-5,16,19-20,23,26,28-30,38,46H,6-15,17-18,21-22H2,1-2H3/b40-32+/t23?,28-,29?,30-/m0/s1
InChIKeyZUSBCQKDQKDNIR-ZYIRTHJISA-N
MW646.81 g/mol
LogP3.82
Rot. Bonds8

About N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide

N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide (PubChem CID 162225536) has the molecular formula C36H47FN6O4 and a molecular weight of 646.81 g/mol. Its IUPAC name is N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide
PubChem CID162225536
Molecular FormulaC36H47FN6O4
Molecular Weight646.81 g/mol
Exact Mass646.36
IUPAC NameN-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide
SMILESCC(C)(O)C1CCN(CCOc2cc3c(cn2)C/C(=N\C(=O)c2cccc(F)c2)N3C2CCC(C(=O)N3C[C@@H]4C[C@H]3CN4)CC2)CC1
InChIInChI=1S/C36H47FN6O4/c1-36(2,46)26-10-12-41(13-11-26)14-15-47-33-19-31-25(20-39-33)17-32(40-34(44)24-4-3-5-27(37)16-24)43(31)29-8-6-23(7-9-29)35(45)42-22-28-18-30(42)21-38-28/h3-5,16,19-20,23,26,28-30,38,46H,6-15,17-18,21-22H2,1-2H3/b40-32+/t23?,28-,29?,30-/m0/s1
InChIKeyZUSBCQKDQKDNIR-ZYIRTHJISA-N
XLogP3.82
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.81
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide with MolForge

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Related Compounds

4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
CID 56651706
3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
CID 56652059
N-[1-(4-carbamoylcyclohexyl)-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide
CID 56652060
(E)-4-fluoro-N-(6-(2-(4-(2-hydroxypropan-2-yl)piperidin-1-yl)ethoxy)-1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-1H-imidazo[4,5-c]pyridin-2(3H)-ylidene)benzamide
CID 66728629
4-fluoro-N-[1-[4-(3-methylpiperazine-1-carbonyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
CID 66728925
4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
CID 66728948
4-fluoro-N-[1-[4-(2-methylpiperazine-1-carbonyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
CID 66728949
Tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66729031
tert-butyl (1R,4R)-5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66729032
(E)-N-(1-(cis-4-(cis-2,5-Diazabicyclo[2.2.1]heptane-2-carbonyl)cyclohexyl)-6-(2-(4-(2-hydroxypropan-2-yl)piperidin-1-yl)ethoxy)-1H-imidazo[4,5-c]pyridin-2(3H)-ylidene)-3-fluorobenzamide
CID 68085232
N-[1-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide
CID 77404747
N-[1-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-3-fluorobenzamide
CID 89754365

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide?
The IUPAC name of N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide (CID 162225536) is N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide.
What is the SMILES notation for N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide?
The canonical SMILES for N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide is CC(C)(O)C1CCN(CCOc2cc3c(cn2)C/C(=N\C(=O)c2cccc(F)c2)N3C2CCC(C(=O)N3C[C@@H]4C[C@H]3CN4)CC2)CC1.
What is the InChIKey of N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide?
The InChIKey is ZUSBCQKDQKDNIR-ZYIRTHJISA-N. The full InChI is InChI=1S/C36H47FN6O4/c1-36(2,46)26-10-12-41(13-11-26)14-15-47-33-19-31-25(20-39-33)17-32(40-34(44)24-4-3-5-27(37)16-24)43(31)29-8-6-23(7-9-29)35(45)42-22-28-18-30(42)21-38-28/h3-5,16,19-20,23,26,28-30,38,46H,6-15,17-18,21-22H2,1-2H3/b40-32+/t23?,28-,29?,30-/m0/s1.
What are the key properties of N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide?
N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide has a molecular weight of 646.81 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide is sourced from PubChem (CID 162225536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).