[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone

C21H29F2N5O2 — CID 136907933

IUPAC[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)c3c(C(C)C)noc3C)CC1)N2
InChIInChI=1S/C21H29F2N5O2/c1-11(2)19-18(13(4)30-26-19)21(29)27-7-5-14(6-8-27)15-10-16(20(22)23)28-17(24-15)9-12(3)25-28/h9,11,14-16,20,24H,5-8,10H2,1-4H3/t15-,16+/m0/s1
InChIKeyJQMHYTMMDCPJRU-JKSUJKDBSA-N
MW421.49 g/mol
LogP4.15
Rot. Bonds4

About [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone

[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone (PubChem CID 136907933) has the molecular formula C21H29F2N5O2 and a molecular weight of 421.49 g/mol. Its IUPAC name is [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
PubChem CID136907933
Molecular FormulaC21H29F2N5O2
Molecular Weight421.49 g/mol
Exact Mass421.23
IUPAC Name[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)c3c(C(C)C)noc3C)CC1)N2
InChIInChI=1S/C21H29F2N5O2/c1-11(2)19-18(13(4)30-26-19)21(29)27-7-5-14(6-8-27)15-10-16(20(22)23)28-17(24-15)9-12(3)25-28/h9,11,14-16,20,24H,5-8,10H2,1-4H3/t15-,16+/m0/s1
InChIKeyJQMHYTMMDCPJRU-JKSUJKDBSA-N
XLogP4.15
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone (CID 136907933) is [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone is Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)c3c(C(C)C)noc3C)CC1)N2.
What is the InChIKey of [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
The InChIKey is JQMHYTMMDCPJRU-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H29F2N5O2/c1-11(2)19-18(13(4)30-26-19)21(29)27-7-5-14(6-8-27)15-10-16(20(22)23)28-17(24-15)9-12(3)25-28/h9,11,14-16,20,24H,5-8,10H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone has a molecular weight of 421.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 136907933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).