4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

C18H27F4N7 — CID 171778631

IUPAC4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCCCN1CC[C@@H](n2cc(NC3=NC(N)(CC)C(C(F)(F)F)=CN3)cn2)[C@H](F)C1
InChIInChI=1S/C18H27F4N7/c1-3-6-28-7-5-14(13(19)11-28)29-10-12(8-25-29)26-16-24-9-15(18(20,21)22)17(23,4-2)27-16/h8-10,13-14H,3-7,11,23H2,1-2H3,(H2,24,26,27)/t13-,14-,17?/m1/s1
InChIKeyOQHLUEFRIRVDLY-LJNCCCJHSA-N
MW417.46 g/mol
LogP2.76
Rot. Bonds5

About 4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 171778631) has the molecular formula C18H27F4N7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID171778631
Molecular FormulaC18H27F4N7
Molecular Weight417.46 g/mol
Exact Mass417.23
IUPAC Name4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCCCN1CC[C@@H](n2cc(NC3=NC(N)(CC)C(C(F)(F)F)=CN3)cn2)[C@H](F)C1
InChIInChI=1S/C18H27F4N7/c1-3-6-28-7-5-14(13(19)11-28)29-10-12(8-25-29)26-16-24-9-15(18(20,21)22)17(23,4-2)27-16/h8-10,13-14H,3-7,11,23H2,1-2H3,(H2,24,26,27)/t13-,14-,17?/m1/s1
InChIKeyOQHLUEFRIRVDLY-LJNCCCJHSA-N
XLogP2.76
TPSA83.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 171778631) is 4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is CCCN1CC[C@@H](n2cc(NC3=NC(N)(CC)C(C(F)(F)F)=CN3)cn2)[C@H](F)C1.
What is the InChIKey of 4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is OQHLUEFRIRVDLY-LJNCCCJHSA-N. The full InChI is InChI=1S/C18H27F4N7/c1-3-6-28-7-5-14(13(19)11-28)29-10-12(8-25-29)26-16-24-9-15(18(20,21)22)17(23,4-2)27-16/h8-10,13-14H,3-7,11,23H2,1-2H3,(H2,24,26,27)/t13-,14-,17?/m1/s1.
What are the key properties of 4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 417.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 171778631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).