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

C24H30F2N4O2 — CID 136760667

IUPAC[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)ccc1OC
InChIInChI=1S/C24H30F2N4O2/c1-4-5-17-13-18(6-7-21(17)32-3)24(31)29-10-8-16(9-11-29)19-14-20(23(25)26)30-22(27-19)12-15(2)28-30/h4,6-7,12-13,16,19-20,23,27H,1,5,8-11,14H2,2-3H3/t19-,20+/m0/s1
InChIKeyPAFUETJXPQTGQY-VQTJNVASSA-N
MW444.53 g/mol
LogP4.47
Rot. Bonds6

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

[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone (PubChem CID 136760667) has the molecular formula C24H30F2N4O2 and a molecular weight of 444.53 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]-(4-methoxy-3-prop-2-enylphenyl)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]-(4-methoxy-3-prop-2-enylphenyl)methanone
PubChem CID136760667
Molecular FormulaC24H30F2N4O2
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)ccc1OC
InChIInChI=1S/C24H30F2N4O2/c1-4-5-17-13-18(6-7-21(17)32-3)24(31)29-10-8-16(9-11-29)19-14-20(23(25)26)30-22(27-19)12-15(2)28-30/h4,6-7,12-13,16,19-20,23,27H,1,5,8-11,14H2,2-3H3/t19-,20+/m0/s1
InChIKeyPAFUETJXPQTGQY-VQTJNVASSA-N
XLogP4.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 136760670
1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 136860737
1-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 136760827
[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
5-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 136760876
[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone
CID 136760733
1-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 136760831
(2S)-1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-fluorophenoxy)propan-1-one
CID 136860561
(4-methoxy-3-prop-2-enylphenyl)-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 91781151
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142111
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142112
2-[(1S)-cyclopent-2-en-1-yl]-1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 136860591

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]-(4-methoxy-3-prop-2-enylphenyl)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]-(4-methoxy-3-prop-2-enylphenyl)methanone (CID 136760667) is [4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methoxy-3-prop-2-enylphenyl)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]-(4-methoxy-3-prop-2-enylphenyl)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]-(4-methoxy-3-prop-2-enylphenyl)methanone is C=CCc1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)ccc1OC.
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]-(4-methoxy-3-prop-2-enylphenyl)methanone?
The InChIKey is PAFUETJXPQTGQY-VQTJNVASSA-N. The full InChI is InChI=1S/C24H30F2N4O2/c1-4-5-17-13-18(6-7-21(17)32-3)24(31)29-10-8-16(9-11-29)19-14-20(23(25)26)30-22(27-19)12-15(2)28-30/h4,6-7,12-13,16,19-20,23,27H,1,5,8-11,14H2,2-3H3/t19-,20+/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]-(4-methoxy-3-prop-2-enylphenyl)methanone?
[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone has a molecular weight of 444.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(4-methoxy-3-prop-2-enylphenyl)methanone is sourced from PubChem (CID 136760667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).