3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen

C23H30F2N6O — CID 157395331

IUPAC3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen
SMILESCc1cc(NCC2(N3CCOCC3)CC2)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1.[H][H].[H][H]
InChIInChI=1S/C23H26F2N6O.2H2/c1-16-8-19(26-14-23(2-3-23)30-4-6-32-7-5-30)13-20(9-16)28-22-27-15-31(29-22)21-11-17(24)10-18(25)12-21;;/h8-13,15,26H,2-7,14H2,1H3,(H,28,29);2*1H
InChIKeyBMMSHICRIVQKEU-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.37
Rot. Bonds7

About 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen

3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen (PubChem CID 157395331) has the molecular formula C23H30F2N6O and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen.

Molecular Properties

Compound Name3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen
PubChem CID157395331
Molecular FormulaC23H30F2N6O
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen
SMILESCc1cc(NCC2(N3CCOCC3)CC2)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1.[H][H].[H][H]
InChIInChI=1S/C23H26F2N6O.2H2/c1-16-8-19(26-14-23(2-3-23)30-4-6-32-7-5-30)13-20(9-16)28-22-27-15-31(29-22)21-11-17(24)10-18(25)12-21;;/h8-13,15,26H,2-7,14H2,1H3,(H,28,29);2*1H
InChIKeyBMMSHICRIVQKEU-UHFFFAOYSA-N
XLogP4.37
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen?
The IUPAC name of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen (CID 157395331) is 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen.
What is the SMILES notation for 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen?
The canonical SMILES for 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen is Cc1cc(NCC2(N3CCOCC3)CC2)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1.[H][H].[H][H].
What is the InChIKey of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen?
The InChIKey is BMMSHICRIVQKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O.2H2/c1-16-8-19(26-14-23(2-3-23)30-4-6-32-7-5-30)13-20(9-16)28-22-27-15-31(29-22)21-11-17(24)10-18(25)12-21;;/h8-13,15,26H,2-7,14H2,1H3,(H,28,29);2*1H.
What are the key properties of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen?
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen has a molecular weight of 444.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen is sourced from PubChem (CID 157395331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).