3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide

C20H21ClFN5 — CID 145324080

IUPAC3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide
SMILESN/C(=N\C1CCNCC1)c1cc(F)c(Cn2ccc3cnccc32)c(Cl)c1
InChIInChI=1S/C20H21ClFN5/c21-17-9-14(20(23)26-15-1-5-24-6-2-15)10-18(22)16(17)12-27-8-4-13-11-25-7-3-19(13)27/h3-4,7-11,15,24H,1-2,5-6,12H2,(H2,23,26)
InChIKeyASISLKVOFIZLOE-UHFFFAOYSA-N
MW385.87 g/mol
LogP3.33
Rot. Bonds4

About 3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide

3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide (PubChem CID 145324080) has the molecular formula C20H21ClFN5 and a molecular weight of 385.87 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide
PubChem CID145324080
Molecular FormulaC20H21ClFN5
Molecular Weight385.87 g/mol
Exact Mass385.15
IUPAC Name3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide
SMILESN/C(=N\C1CCNCC1)c1cc(F)c(Cn2ccc3cnccc32)c(Cl)c1
InChIInChI=1S/C20H21ClFN5/c21-17-9-14(20(23)26-15-1-5-24-6-2-15)10-18(22)16(17)12-27-8-4-13-11-25-7-3-19(13)27/h3-4,7-11,15,24H,1-2,5-6,12H2,(H2,23,26)
InChIKeyASISLKVOFIZLOE-UHFFFAOYSA-N
XLogP3.33
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide (CID 145324080) is 3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide is N/C(=N\C1CCNCC1)c1cc(F)c(Cn2ccc3cnccc32)c(Cl)c1.
What is the InChIKey of 3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide?
The InChIKey is ASISLKVOFIZLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5/c21-17-9-14(20(23)26-15-1-5-24-6-2-15)10-18(22)16(17)12-27-8-4-13-11-25-7-3-19(13)27/h3-4,7-11,15,24H,1-2,5-6,12H2,(H2,23,26).
What are the key properties of 3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide?
3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide has a molecular weight of 385.87 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N'-piperidin-4-yl-4-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 145324080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).