N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide

C23H30F3N7O3 — CID 168893810

IUPACN-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide
SMILESCCC(=O)N[C@H]1CCc2nnc([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)n2C1
InChIInChI=1S/C23H30F3N7O3/c1-2-19(34)28-15-6-7-18-31-32-20(33(18)10-15)13-4-3-5-14(8-13)29-22-27-9-17(23(24,25)26)21(30-22)36-16-11-35-12-16/h9,13-16H,2-8,10-12H2,1H3,(H,28,34)(H,27,29,30)/t13-,14+,15-/m0/s1
InChIKeyMPTNXOODSSYKFX-ZNMIVQPWSA-N
MW509.53 g/mol
LogP2.84
Rot. Bonds7

About N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide

N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide (PubChem CID 168893810) has the molecular formula C23H30F3N7O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide.

Molecular Properties

Compound NameN-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide
PubChem CID168893810
Molecular FormulaC23H30F3N7O3
Molecular Weight509.53 g/mol
Exact Mass509.24
IUPAC NameN-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide
SMILESCCC(=O)N[C@H]1CCc2nnc([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)n2C1
InChIInChI=1S/C23H30F3N7O3/c1-2-19(34)28-15-6-7-18-31-32-20(33(18)10-15)13-4-3-5-14(8-13)29-22-27-9-17(23(24,25)26)21(30-22)36-16-11-35-12-16/h9,13-16H,2-8,10-12H2,1H3,(H,28,34)(H,27,29,30)/t13-,14+,15-/m0/s1
InChIKeyMPTNXOODSSYKFX-ZNMIVQPWSA-N
XLogP2.84
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide?
The IUPAC name of N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide (CID 168893810) is N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide.
What is the SMILES notation for N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide?
The canonical SMILES for N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide is CCC(=O)N[C@H]1CCc2nnc([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)n2C1.
What is the InChIKey of N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide?
The InChIKey is MPTNXOODSSYKFX-ZNMIVQPWSA-N. The full InChI is InChI=1S/C23H30F3N7O3/c1-2-19(34)28-15-6-7-18-31-32-20(33(18)10-15)13-4-3-5-14(8-13)29-22-27-9-17(23(24,25)26)21(30-22)36-16-11-35-12-16/h9,13-16H,2-8,10-12H2,1H3,(H,28,34)(H,27,29,30)/t13-,14+,15-/m0/s1.
What are the key properties of N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide?
N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide has a molecular weight of 509.53 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide is sourced from PubChem (CID 168893810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).