N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine

C41H40F4N10O2 — CID 165066504

IUPACN-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3cc[nH]c3)c2n1)c1ccccc1OCC(F)F.CC(Nc1ccn2ncc(-c3ccn(C)c3)c2n1)c1ccccc1OCC(F)F
InChIInChI=1S/C21H21F2N5O.C20H19F2N5O/c1-14(16-5-3-4-6-18(16)29-13-19(22)23)25-20-8-10-28-21(26-20)17(11-24-28)15-7-9-27(2)12-15;1-13(15-4-2-3-5-17(15)28-12-18(21)22)25-19-7-9-27-20(26-19)16(11-24-27)14-6-8-23-10-14/h3-12,14,19H,13H2,1-2H3,(H,25,26);2-11,13,18,23H,12H2,1H3,(H,25,26)
InChIKeySAYPMADKHAMJQS-UHFFFAOYSA-N
MW780.83 g/mol
LogP9.09
Rot. Bonds14

About N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine

N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 165066504) has the molecular formula C41H40F4N10O2 and a molecular weight of 780.83 g/mol. Its IUPAC name is N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID165066504
Molecular FormulaC41H40F4N10O2
Molecular Weight780.83 g/mol
Exact Mass780.33
IUPAC NameN-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3cc[nH]c3)c2n1)c1ccccc1OCC(F)F.CC(Nc1ccn2ncc(-c3ccn(C)c3)c2n1)c1ccccc1OCC(F)F
InChIInChI=1S/C21H21F2N5O.C20H19F2N5O/c1-14(16-5-3-4-6-18(16)29-13-19(22)23)25-20-8-10-28-21(26-20)17(11-24-28)15-7-9-27(2)12-15;1-13(15-4-2-3-5-17(15)28-12-18(21)22)25-19-7-9-27-20(26-19)16(11-24-27)14-6-8-23-10-14/h3-12,14,19H,13H2,1-2H3,(H,25,26);2-11,13,18,23H,12H2,1H3,(H,25,26)
InChIKeySAYPMADKHAMJQS-UHFFFAOYSA-N
XLogP9.09
TPSA123.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.83
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 165066504) is N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine is CC(Nc1ccn2ncc(-c3cc[nH]c3)c2n1)c1ccccc1OCC(F)F.CC(Nc1ccn2ncc(-c3ccn(C)c3)c2n1)c1ccccc1OCC(F)F.
What is the InChIKey of N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is SAYPMADKHAMJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O.C20H19F2N5O/c1-14(16-5-3-4-6-18(16)29-13-19(22)23)25-20-8-10-28-21(26-20)17(11-24-28)15-7-9-27(2)12-15;1-13(15-4-2-3-5-17(15)28-12-18(21)22)25-19-7-9-27-20(26-19)16(11-24-27)14-6-8-23-10-14/h3-12,14,19H,13H2,1-2H3,(H,25,26);2-11,13,18,23H,12H2,1H3,(H,25,26).
What are the key properties of N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 780.83 g/mol, XLogP of 9.09, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 165066504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).