2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C22H23F5N8 — CID 118873864

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(Cc4cn[nH]c4)C3)n2)C1
InChIInChI=1S/C22H23F5N8/c23-21(24)3-6-35(13-21)20-31-17(15-2-5-34(12-15)11-14-9-29-30-10-14)8-19(33-20)32-18-7-16(1-4-28-18)22(25,26)27/h1,4,7-10,15H,2-3,5-6,11-13H2,(H,29,30)(H,28,31,32,33)
InChIKeyCPOPQLDAPPSWBB-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.19
Rot. Bonds6

About 2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 118873864) has the molecular formula C22H23F5N8 and a molecular weight of 494.47 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID118873864
Molecular FormulaC22H23F5N8
Molecular Weight494.47 g/mol
Exact Mass494.20
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(Cc4cn[nH]c4)C3)n2)C1
InChIInChI=1S/C22H23F5N8/c23-21(24)3-6-35(13-21)20-31-17(15-2-5-34(12-15)11-14-9-29-30-10-14)8-19(33-20)32-18-7-16(1-4-28-18)22(25,26)27/h1,4,7-10,15H,2-3,5-6,11-13H2,(H,29,30)(H,28,31,32,33)
InChIKeyCPOPQLDAPPSWBB-UHFFFAOYSA-N
XLogP4.19
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 118873864) is 2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(Cc4cn[nH]c4)C3)n2)C1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is CPOPQLDAPPSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N8/c23-21(24)3-6-35(13-21)20-31-17(15-2-5-34(12-15)11-14-9-29-30-10-14)8-19(33-20)32-18-7-16(1-4-28-18)22(25,26)27/h1,4,7-10,15H,2-3,5-6,11-13H2,(H,29,30)(H,28,31,32,33).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 494.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 118873864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).