6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C23H21F5N6O2 — CID 118198952

IUPAC6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC(F)(F)[C@@]1(N)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1
InChIInChI=1S/C23H21F5N6O2/c1-21(24,25)22(29)6-7-34(12-22)19-18(15-9-30-13-31-10-15)8-14(11-32-19)20(35)33-16-2-4-17(5-3-16)36-23(26,27)28/h2-5,8-11,13H,6-7,12,29H2,1H3,(H,33,35)/t22-/m1/s1
InChIKeyZLESZEAJMYQHRJ-JOCHJYFZSA-N
MW508.45 g/mol
LogP4.25
Rot. Bonds6

About 6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118198952) has the molecular formula C23H21F5N6O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118198952
Molecular FormulaC23H21F5N6O2
Molecular Weight508.45 g/mol
Exact Mass508.16
IUPAC Name6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC(F)(F)[C@@]1(N)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1
InChIInChI=1S/C23H21F5N6O2/c1-21(24,25)22(29)6-7-34(12-22)19-18(15-9-30-13-31-10-15)8-14(11-32-19)20(35)33-16-2-4-17(5-3-16)36-23(26,27)28/h2-5,8-11,13H,6-7,12,29H2,1H3,(H,33,35)/t22-/m1/s1
InChIKeyZLESZEAJMYQHRJ-JOCHJYFZSA-N
XLogP4.25
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118198952) is 6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CC(F)(F)[C@@]1(N)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1.
What is the InChIKey of 6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is ZLESZEAJMYQHRJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21F5N6O2/c1-21(24,25)22(29)6-7-34(12-22)19-18(15-9-30-13-31-10-15)8-14(11-32-19)20(35)33-16-2-4-17(5-3-16)36-23(26,27)28/h2-5,8-11,13H,6-7,12,29H2,1H3,(H,33,35)/t22-/m1/s1.
What are the key properties of 6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 508.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-amino-3-(1,1-difluoroethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118198952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).