N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C23H24ClF2N7 — CID 146306631

IUPACN-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESFc1ccc(N2CCCn3nc(NC4[C@@H]5CC[C@H]4CN(c4ccnc(Cl)c4)C5)nc32)cc1F
InChIInChI=1S/C23H24ClF2N7/c24-20-11-16(6-7-27-20)31-12-14-2-3-15(13-31)21(14)28-22-29-23-32(8-1-9-33(23)30-22)17-4-5-18(25)19(26)10-17/h4-7,10-11,14-15,21H,1-3,8-9,12-13H2,(H,28,30)/t14-,15+,21?
InChIKeyGKMMOHAZHITCIJ-YLQYIJTPSA-N
MW471.94 g/mol
LogP4.47
Rot. Bonds4

About N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 146306631) has the molecular formula C23H24ClF2N7 and a molecular weight of 471.94 g/mol. Its IUPAC name is N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID146306631
Molecular FormulaC23H24ClF2N7
Molecular Weight471.94 g/mol
Exact Mass471.17
IUPAC NameN-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESFc1ccc(N2CCCn3nc(NC4[C@@H]5CC[C@H]4CN(c4ccnc(Cl)c4)C5)nc32)cc1F
InChIInChI=1S/C23H24ClF2N7/c24-20-11-16(6-7-27-20)31-12-14-2-3-15(13-31)21(14)28-22-29-23-32(8-1-9-33(23)30-22)17-4-5-18(25)19(26)10-17/h4-7,10-11,14-15,21H,1-3,8-9,12-13H2,(H,28,30)/t14-,15+,21?
InChIKeyGKMMOHAZHITCIJ-YLQYIJTPSA-N
XLogP4.47
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 146306631) is N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Fc1ccc(N2CCCn3nc(NC4[C@@H]5CC[C@H]4CN(c4ccnc(Cl)c4)C5)nc32)cc1F.
What is the InChIKey of N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is GKMMOHAZHITCIJ-YLQYIJTPSA-N. The full InChI is InChI=1S/C23H24ClF2N7/c24-20-11-16(6-7-27-20)31-12-14-2-3-15(13-31)21(14)28-22-29-23-32(8-1-9-33(23)30-22)17-4-5-18(25)19(26)10-17/h4-7,10-11,14-15,21H,1-3,8-9,12-13H2,(H,28,30)/t14-,15+,21?.
What are the key properties of N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 471.94 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 146306631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).