5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine

C20H21ClFN5 — CID 71110740

IUPAC5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine
SMILESCCn1nc(NCc2ccc(F)cc2)cc1CC1CNc2ncc(Cl)cc21
InChIInChI=1S/C20H21ClFN5/c1-2-27-17(7-14-11-24-20-18(14)8-15(21)12-25-20)9-19(26-27)23-10-13-3-5-16(22)6-4-13/h3-6,8-9,12,14H,2,7,10-11H2,1H3,(H,23,26)(H,24,25)
InChIKeyQWUSSDZXCALGPK-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.45
Rot. Bonds6

About 5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine

5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine (PubChem CID 71110740) has the molecular formula C20H21ClFN5 and a molecular weight of 385.87 g/mol. Its IUPAC name is 5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine.

Molecular Properties

Compound Name5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine
PubChem CID71110740
Molecular FormulaC20H21ClFN5
Molecular Weight385.87 g/mol
Exact Mass385.15
IUPAC Name5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine
SMILESCCn1nc(NCc2ccc(F)cc2)cc1CC1CNc2ncc(Cl)cc21
InChIInChI=1S/C20H21ClFN5/c1-2-27-17(7-14-11-24-20-18(14)8-15(21)12-25-20)9-19(26-27)23-10-13-3-5-16(22)6-4-13/h3-6,8-9,12,14H,2,7,10-11H2,1H3,(H,23,26)(H,24,25)
InChIKeyQWUSSDZXCALGPK-UHFFFAOYSA-N
XLogP4.45
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine?
The IUPAC name of 5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine (CID 71110740) is 5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine.
What is the SMILES notation for 5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine?
The canonical SMILES for 5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine is CCn1nc(NCc2ccc(F)cc2)cc1CC1CNc2ncc(Cl)cc21.
What is the InChIKey of 5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine?
The InChIKey is QWUSSDZXCALGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5/c1-2-27-17(7-14-11-24-20-18(14)8-15(21)12-25-20)9-19(26-27)23-10-13-3-5-16(22)6-4-13/h3-6,8-9,12,14H,2,7,10-11H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine?
5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine has a molecular weight of 385.87 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine is sourced from PubChem (CID 71110740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).