2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine

C23H31F2N7 — CID 147383728

IUPAC2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine
SMILESCCCN(CCC)c1ccnc(N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)c1
InChIInChI=1S/C23H31F2N7/c1-4-9-30(10-5-2)17-6-8-26-21(12-17)31-11-7-16(3)18(14-31)20-13-19(22(24)25)29-23-27-15-28-32(20)23/h6,8,12-13,15-16,18,22H,4-5,7,9-11,14H2,1-3H3/t16-,18-/m1/s1
InChIKeyDLMLPUJAKNPDSA-SJLPKXTDSA-N
MW443.55 g/mol
LogP4.71
Rot. Bonds8

About 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine

2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine (PubChem CID 147383728) has the molecular formula C23H31F2N7 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine.

Molecular Properties

Compound Name2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine
PubChem CID147383728
Molecular FormulaC23H31F2N7
Molecular Weight443.55 g/mol
Exact Mass443.26
IUPAC Name2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine
SMILESCCCN(CCC)c1ccnc(N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)c1
InChIInChI=1S/C23H31F2N7/c1-4-9-30(10-5-2)17-6-8-26-21(12-17)31-11-7-16(3)18(14-31)20-13-19(22(24)25)29-23-27-15-28-32(20)23/h6,8,12-13,15-16,18,22H,4-5,7,9-11,14H2,1-3H3/t16-,18-/m1/s1
InChIKeyDLMLPUJAKNPDSA-SJLPKXTDSA-N
XLogP4.71
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine with MolForge

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Related Compounds

5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 142341231
5-(1-fluoroethyl)-7-[(3S,4R)-4-methyl-1-(4-piperidin-1-yl-2-pyridinyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 155372777
4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline
CID 146369808
5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146397759
2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]pyridine-4-carbonitrile
CID 146369759
5-(difluoromethyl)-7-[(3R,4S)-4-methyl-1-(oxan-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146397685
5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 142341137
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone
CID 139482215
5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 153452872
[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482251
[(4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-fluoro-6-methyl-2-pyridinyl)methanone
CID 155441328
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 139482035

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine?
The IUPAC name of 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine (CID 147383728) is 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine.
What is the SMILES notation for 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine?
The canonical SMILES for 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine is CCCN(CCC)c1ccnc(N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)c1.
What is the InChIKey of 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine?
The InChIKey is DLMLPUJAKNPDSA-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H31F2N7/c1-4-9-30(10-5-2)17-6-8-26-21(12-17)31-11-7-16(3)18(14-31)20-13-19(22(24)25)29-23-27-15-28-32(20)23/h6,8,12-13,15-16,18,22H,4-5,7,9-11,14H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine?
2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine has a molecular weight of 443.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine is sourced from PubChem (CID 147383728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).