1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C23H29F3N6O2 — CID 123403801

IUPAC1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCOCC1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C23H29F3N6O2/c1-15(33)31-10-6-16(7-11-31)19-13-21(29-20-12-17(5-8-27-20)23(24,25)26)30-22(28-19)32-9-3-4-18(32)14-34-2/h5,8,12-13,16,18H,3-4,6-7,9-11,14H2,1-2H3,(H,27,28,29,30)
InChIKeyZNSAZBASEJJXAI-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.98
Rot. Bonds6

About 1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 123403801) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID123403801
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Name1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCOCC1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C23H29F3N6O2/c1-15(33)31-10-6-16(7-11-31)19-13-21(29-20-12-17(5-8-27-20)23(24,25)26)30-22(28-19)32-9-3-4-18(32)14-34-2/h5,8,12-13,16,18H,3-4,6-7,9-11,14H2,1-2H3,(H,27,28,29,30)
InChIKeyZNSAZBASEJJXAI-UHFFFAOYSA-N
XLogP3.98
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 123403801) is 1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is COCC1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCN(C(C)=O)CC2)n1.
What is the InChIKey of 1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is ZNSAZBASEJJXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-15(33)31-10-6-16(7-11-31)19-13-21(29-20-12-17(5-8-27-20)23(24,25)26)30-22(28-19)32-9-3-4-18(32)14-34-2/h5,8,12-13,16,18H,3-4,6-7,9-11,14H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 478.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123403801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).