2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

C23H29ClFN5O3 — CID 161170487

IUPAC2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
SMILESCC1(C)COC[C@H](CNc2nc(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)cnc2F)O1
InChIInChI=1S/C23H29ClFN5O3/c1-23(2)13-32-12-16(33-23)9-29-22-21(25)28-11-19(30-22)17-6-15(27-10-18(17)24)7-20(31)14-4-3-5-26-8-14/h6,10-11,14,16,26H,3-5,7-9,12-13H2,1-2H3,(H,29,30)/t14-,16+/m1/s1
InChIKeyURCOGZNQLHKGPT-ZBFHGGJFSA-N
MW477.97 g/mol
LogP3.05
Rot. Bonds7

About 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (PubChem CID 161170487) has the molecular formula C23H29ClFN5O3 and a molecular weight of 477.97 g/mol. Its IUPAC name is 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
PubChem CID161170487
Molecular FormulaC23H29ClFN5O3
Molecular Weight477.97 g/mol
Exact Mass477.19
IUPAC Name2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
SMILESCC1(C)COC[C@H](CNc2nc(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)cnc2F)O1
InChIInChI=1S/C23H29ClFN5O3/c1-23(2)13-32-12-16(33-23)9-29-22-21(25)28-11-19(30-22)17-6-15(27-10-18(17)24)7-20(31)14-4-3-5-26-8-14/h6,10-11,14,16,26H,3-5,7-9,12-13H2,1-2H3,(H,29,30)/t14-,16+/m1/s1
InChIKeyURCOGZNQLHKGPT-ZBFHGGJFSA-N
XLogP3.05
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[5-chloro-4-[6-[[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284507
2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 157171682
2-[5-chloro-4-[6-[(5,5-dimethyl-1,4-dioxan-2-yl)methylamino]-5-fluoro-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284529
2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284806
2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 147173545
2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 159207453
2-[5-chloro-4-(6-morpholin-4-yl-2-pyridinyl)-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284665
2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 161445456
2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284766
2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 158548925
2-[5-chloro-4-[3-(cyclopropylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 157366170
2-[5-chloro-4-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 147856535

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The IUPAC name of 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (CID 161170487) is 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The canonical SMILES for 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is CC1(C)COC[C@H](CNc2nc(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)cnc2F)O1.
What is the InChIKey of 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The InChIKey is URCOGZNQLHKGPT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H29ClFN5O3/c1-23(2)13-32-12-16(33-23)9-29-22-21(25)28-11-19(30-22)17-6-15(27-10-18(17)24)7-20(31)14-4-3-5-26-8-14/h6,10-11,14,16,26H,3-5,7-9,12-13H2,1-2H3,(H,29,30)/t14-,16+/m1/s1.
What are the key properties of 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone has a molecular weight of 477.97 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is sourced from PubChem (CID 161170487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).