(2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone

C22H25F2N5O2 — CID 92599292

IUPAC(2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone
SMILESCc1noc2nc([C@H]3CCCN(C(=O)c4cnc(C(C)(C)C)nc4)C3)cc(C(F)F)c12
InChIInChI=1S/C22H25F2N5O2/c1-12-17-15(18(23)24)8-16(27-19(17)31-28-12)13-6-5-7-29(11-13)20(30)14-9-25-21(26-10-14)22(2,3)4/h8-10,13,18H,5-7,11H2,1-4H3/t13-/m0/s1
InChIKeyBXYKLJRTBPDVBE-ZDUSSCGKSA-N
MW429.47 g/mol
LogP4.58
Rot. Bonds3

About (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone

(2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone (PubChem CID 92599292) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone
PubChem CID92599292
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name(2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone
SMILESCc1noc2nc([C@H]3CCCN(C(=O)c4cnc(C(C)(C)C)nc4)C3)cc(C(F)F)c12
InChIInChI=1S/C22H25F2N5O2/c1-12-17-15(18(23)24)8-16(27-19(17)31-28-12)13-6-5-7-29(11-13)20(30)14-9-25-21(26-10-14)22(2,3)4/h8-10,13,18H,5-7,11H2,1-4H3/t13-/m0/s1
InChIKeyBXYKLJRTBPDVBE-ZDUSSCGKSA-N
XLogP4.58
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[(3R)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 92599322
1-[3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110217709
1-[3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110217725
1-[(3R)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 92556322
[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 92599697
(1-methylpyrazol-4-yl)-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone
CID 92599311
5-[[3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]-N,N-dimethylpyrimidin-2-amine
CID 110217751
(3-methyl-1,2-oxazol-5-yl)-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone
CID 92553909
(2-methoxy-4-pyridinyl)-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone
CID 92599263
4-(difluoromethyl)-6-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 110217753
[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
CID 92593141
[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone
CID 95849959

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone (CID 92599292) is (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone is Cc1noc2nc([C@H]3CCCN(C(=O)c4cnc(C(C)(C)C)nc4)C3)cc(C(F)F)c12.
What is the InChIKey of (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone?
The InChIKey is BXYKLJRTBPDVBE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-12-17-15(18(23)24)8-16(27-19(17)31-28-12)13-6-5-7-29(11-13)20(30)14-9-25-21(26-10-14)22(2,3)4/h8-10,13,18H,5-7,11H2,1-4H3/t13-/m0/s1.
What are the key properties of (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone?
(2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone has a molecular weight of 429.47 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92599292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).