1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine

C19H20F3N5O — CID 45141615

IUPAC1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
SMILESNC1(Cc2cccc(OC(F)(F)F)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H20F3N5O/c20-19(21,22)28-14-3-1-2-13(10-14)11-18(23)5-8-27(9-6-18)17-15-4-7-24-16(15)25-12-26-17/h1-4,7,10,12H,5-6,8-9,11,23H2,(H,24,25,26)
InChIKeyFWXXBSHAGPYOEO-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.40
Rot. Bonds4

About 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine

1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine (PubChem CID 45141615) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
PubChem CID45141615
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
SMILESNC1(Cc2cccc(OC(F)(F)F)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H20F3N5O/c20-19(21,22)28-14-3-1-2-13(10-14)11-18(23)5-8-27(9-6-18)17-15-4-7-24-16(15)25-12-26-17/h1-4,7,10,12H,5-6,8-9,11,23H2,(H,24,25,26)
InChIKeyFWXXBSHAGPYOEO-UHFFFAOYSA-N
XLogP3.40
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
The IUPAC name of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine (CID 45141615) is 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine is NC1(Cc2cccc(OC(F)(F)F)c2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
The InChIKey is FWXXBSHAGPYOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c20-19(21,22)28-14-3-1-2-13(10-14)11-18(23)5-8-27(9-6-18)17-15-4-7-24-16(15)25-12-26-17/h1-4,7,10,12H,5-6,8-9,11,23H2,(H,24,25,26).
What are the key properties of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine has a molecular weight of 391.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 45141615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).