N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H19F5N6O — CID 118938544

IUPACN-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)nc1
InChIInChI=1S/C19H19F5N6O/c20-18(21,15-2-1-13(9-26-15)31-19(22,23)24)10-30-7-4-12(5-8-30)29-17-14-3-6-25-16(14)27-11-28-17/h1-3,6,9,11-12H,4-5,7-8,10H2,(H2,25,27,28,29)
InChIKeyIRQVJAHFRCOUEM-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.92
Rot. Bonds6

About N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118938544) has the molecular formula C19H19F5N6O and a molecular weight of 442.39 g/mol. Its IUPAC name is N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118938544
Molecular FormulaC19H19F5N6O
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC NameN-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)nc1
InChIInChI=1S/C19H19F5N6O/c20-18(21,15-2-1-13(9-26-15)31-19(22,23)24)10-30-7-4-12(5-8-30)29-17-14-3-6-25-16(14)27-11-28-17/h1-3,6,9,11-12H,4-5,7-8,10H2,(H2,25,27,28,29)
InChIKeyIRQVJAHFRCOUEM-UHFFFAOYSA-N
XLogP3.92
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118938544) is N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is FC(F)(F)Oc1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)nc1.
What is the InChIKey of N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IRQVJAHFRCOUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N6O/c20-18(21,15-2-1-13(9-26-15)31-19(22,23)24)10-30-7-4-12(5-8-30)29-17-14-3-6-25-16(14)27-11-28-17/h1-3,6,9,11-12H,4-5,7-8,10H2,(H2,25,27,28,29).
What are the key properties of N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 442.39 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,2-difluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118938544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).