N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine

C20H21FN4O — CID 97382440

IUPACN-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
SMILESFc1ccc(CNC[C@@H]2OCCc3cn(Cc4ccccn4)nc32)cc1
InChIInChI=1S/C20H21FN4O/c21-17-6-4-15(5-7-17)11-22-12-19-20-16(8-10-26-19)13-25(24-20)14-18-3-1-2-9-23-18/h1-7,9,13,19,22H,8,10-12,14H2/t19-/m0/s1
InChIKeyADEUWGPZNPYDSN-IBGZPJMESA-N
MW352.41 g/mol
LogP2.87
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine

N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine (PubChem CID 97382440) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
PubChem CID97382440
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC NameN-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
SMILESFc1ccc(CNC[C@@H]2OCCc3cn(Cc4ccccn4)nc32)cc1
InChIInChI=1S/C20H21FN4O/c21-17-6-4-15(5-7-17)11-22-12-19-20-16(8-10-26-19)13-25(24-20)14-18-3-1-2-9-23-18/h1-7,9,13,19,22H,8,10-12,14H2/t19-/m0/s1
InChIKeyADEUWGPZNPYDSN-IBGZPJMESA-N
XLogP2.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine (CID 97382440) is N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine is Fc1ccc(CNC[C@@H]2OCCc3cn(Cc4ccccn4)nc32)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
The InChIKey is ADEUWGPZNPYDSN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21FN4O/c21-17-6-4-15(5-7-17)11-22-12-19-20-16(8-10-26-19)13-25(24-20)14-18-3-1-2-9-23-18/h1-7,9,13,19,22H,8,10-12,14H2/t19-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine?
N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine has a molecular weight of 352.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-[(7S)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine is sourced from PubChem (CID 97382440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).