(3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one

C21H27F3N4O — CID 71194799

IUPAC(3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one
SMILESCC(C(=O)N1CCC(CNc2ncc(F)cn2)CC1)[C@@H](C)C1CC=CC(F)=C1F
InChIInChI=1S/C21H27F3N4O/c1-13(17-4-3-5-18(23)19(17)24)14(2)20(29)28-8-6-15(7-9-28)10-25-21-26-11-16(22)12-27-21/h3,5,11-15,17H,4,6-10H2,1-2H3,(H,25,26,27)/t13-,14?,17?/m1/s1
InChIKeyULULHRHDVMJQLV-TUBUQKNSSA-N
MW408.47 g/mol
LogP4.27
Rot. Bonds6

About (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one

(3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one (PubChem CID 71194799) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one
PubChem CID71194799
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name(3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one
SMILESCC(C(=O)N1CCC(CNc2ncc(F)cn2)CC1)[C@@H](C)C1CC=CC(F)=C1F
InChIInChI=1S/C21H27F3N4O/c1-13(17-4-3-5-18(23)19(17)24)14(2)20(29)28-8-6-15(7-9-28)10-25-21-26-11-16(22)12-27-21/h3,5,11-15,17H,4,6-10H2,1-2H3,(H,25,26,27)/t13-,14?,17?/m1/s1
InChIKeyULULHRHDVMJQLV-TUBUQKNSSA-N
XLogP4.27
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one (CID 71194799) is (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one is CC(C(=O)N1CCC(CNc2ncc(F)cn2)CC1)[C@@H](C)C1CC=CC(F)=C1F.
What is the InChIKey of (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one?
The InChIKey is ULULHRHDVMJQLV-TUBUQKNSSA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-13(17-4-3-5-18(23)19(17)24)14(2)20(29)28-8-6-15(7-9-28)10-25-21-26-11-16(22)12-27-21/h3,5,11-15,17H,4,6-10H2,1-2H3,(H,25,26,27)/t13-,14?,17?/m1/s1.
What are the key properties of (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one?
(3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one has a molecular weight of 408.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 71194799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).