6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide

C28H28F3N7O3 — CID 90390080

IUPAC6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(NC2CCNC2=O)nc(N2C3CCC2CC(Oc2ccc(C(F)(F)F)cc2-c2cccnc2)C3)n1
InChIInChI=1S/C28H28F3N7O3/c29-28(30,31)16-3-6-23(20(10-16)15-2-1-8-33-14-15)41-19-11-17-4-5-18(12-19)38(17)27-36-22(25(32)39)13-24(37-27)35-21-7-9-34-26(21)40/h1-3,6,8,10,13-14,17-19,21H,4-5,7,9,11-12H2,(H2,32,39)(H,34,40)(H,35,36,37)
InChIKeyHDFVCZHYEMFBOG-UHFFFAOYSA-N
MW567.57 g/mol
LogP3.54
Rot. Bonds7

About 6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide

6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide (PubChem CID 90390080) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide
PubChem CID90390080
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC Name6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(NC2CCNC2=O)nc(N2C3CCC2CC(Oc2ccc(C(F)(F)F)cc2-c2cccnc2)C3)n1
InChIInChI=1S/C28H28F3N7O3/c29-28(30,31)16-3-6-23(20(10-16)15-2-1-8-33-14-15)41-19-11-17-4-5-18(12-19)38(17)27-36-22(25(32)39)13-24(37-27)35-21-7-9-34-26(21)40/h1-3,6,8,10,13-14,17-19,21H,4-5,7,9,11-12H2,(H2,32,39)(H,34,40)(H,35,36,37)
InChIKeyHDFVCZHYEMFBOG-UHFFFAOYSA-N
XLogP3.54
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide (CID 90390080) is 6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(NC2CCNC2=O)nc(N2C3CCC2CC(Oc2ccc(C(F)(F)F)cc2-c2cccnc2)C3)n1.
What is the InChIKey of 6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide?
The InChIKey is HDFVCZHYEMFBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c29-28(30,31)16-3-6-23(20(10-16)15-2-1-8-33-14-15)41-19-11-17-4-5-18(12-19)38(17)27-36-22(25(32)39)13-24(37-27)35-21-7-9-34-26(21)40/h1-3,6,8,10,13-14,17-19,21H,4-5,7,9,11-12H2,(H2,32,39)(H,34,40)(H,35,36,37).
What are the key properties of 6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide?
6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide has a molecular weight of 567.57 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-oxopyrrolidin-3-yl)amino]-2-[3-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90390080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).