1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one

C18H18ClF4N5O2 — CID 90458822

IUPAC1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1c1nc(N[C@@H](C)c2cnc(OCC(F)(F)F)c(Cl)c2)ncc1F
InChIInChI=1S/C18H18ClF4N5O2/c1-9-3-4-14(29)28(9)15-13(20)7-25-17(27-15)26-10(2)11-5-12(19)16(24-6-11)30-8-18(21,22)23/h5-7,9-10H,3-4,8H2,1-2H3,(H,25,26,27)/t9?,10-/m0/s1
InChIKeyQGSBHABPENRMHD-AXDSSHIGSA-N
MW447.82 g/mol
LogP4.29
Rot. Bonds6

About 1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one

1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one (PubChem CID 90458822) has the molecular formula C18H18ClF4N5O2 and a molecular weight of 447.82 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one
PubChem CID90458822
Molecular FormulaC18H18ClF4N5O2
Molecular Weight447.82 g/mol
Exact Mass447.11
IUPAC Name1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1c1nc(N[C@@H](C)c2cnc(OCC(F)(F)F)c(Cl)c2)ncc1F
InChIInChI=1S/C18H18ClF4N5O2/c1-9-3-4-14(29)28(9)15-13(20)7-25-17(27-15)26-10(2)11-5-12(19)16(24-6-11)30-8-18(21,22)23/h5-7,9-10H,3-4,8H2,1-2H3,(H,25,26,27)/t9?,10-/m0/s1
InChIKeyQGSBHABPENRMHD-AXDSSHIGSA-N
XLogP4.29
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one (CID 90458822) is 1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one is CC1CCC(=O)N1c1nc(N[C@@H](C)c2cnc(OCC(F)(F)F)c(Cl)c2)ncc1F.
What is the InChIKey of 1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one?
The InChIKey is QGSBHABPENRMHD-AXDSSHIGSA-N. The full InChI is InChI=1S/C18H18ClF4N5O2/c1-9-3-4-14(29)28(9)15-13(20)7-25-17(27-15)26-10(2)11-5-12(19)16(24-6-11)30-8-18(21,22)23/h5-7,9-10H,3-4,8H2,1-2H3,(H,25,26,27)/t9?,10-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one?
1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one has a molecular weight of 447.82 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 90458822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).