N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H21F4N5 — CID 118938565

IUPACN-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)c1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C20H21F4N5/c21-17(22)13-1-3-14(4-2-13)20(23,24)11-29-9-6-15(7-10-29)28-19-16-5-8-25-18(16)26-12-27-19/h1-5,8,12,15,17H,6-7,9-11H2,(H2,25,26,27,28)
InChIKeyANKBZGWFRHIKFI-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.56
Rot. Bonds6

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

N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118938565) has the molecular formula C20H21F4N5 and a molecular weight of 407.42 g/mol. Its IUPAC name is N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118938565
Molecular FormulaC20H21F4N5
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC NameN-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)c1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C20H21F4N5/c21-17(22)13-1-3-14(4-2-13)20(23,24)11-29-9-6-15(7-10-29)28-19-16-5-8-25-18(16)26-12-27-19/h1-5,8,12,15,17H,6-7,9-11H2,(H2,25,26,27,28)
InChIKeyANKBZGWFRHIKFI-UHFFFAOYSA-N
XLogP4.56
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118938565) is N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is FC(F)c1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)cc1.
What is the InChIKey of N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ANKBZGWFRHIKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5/c21-17(22)13-1-3-14(4-2-13)20(23,24)11-29-9-6-15(7-10-29)28-19-16-5-8-25-18(16)26-12-27-19/h1-5,8,12,15,17H,6-7,9-11H2,(H2,25,26,27,28).
What are the key properties of N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 407.42 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118938565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).