[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone

C18H25F2N3O2 — CID 131689957

IUPAC[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone
SMILESCn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)C2CC(F)(F)C2)cn1
InChIInChI=1S/C18H25F2N3O2/c1-22-10-13(9-21-22)6-15-16(25-11-12-2-3-12)4-5-23(15)17(24)14-7-18(19,20)8-14/h9-10,12,14-16H,2-8,11H2,1H3/t15-,16-/m0/s1
InChIKeyQHUGJMSWJJLKOY-HOTGVXAUSA-N
MW353.41 g/mol
LogP2.40
Rot. Bonds6

About [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone

[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 131689957) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone
PubChem CID131689957
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone
SMILESCn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)C2CC(F)(F)C2)cn1
InChIInChI=1S/C18H25F2N3O2/c1-22-10-13(9-21-22)6-15-16(25-11-12-2-3-12)4-5-23(15)17(24)14-7-18(19,20)8-14/h9-10,12,14-16H,2-8,11H2,1H3/t15-,16-/m0/s1
InChIKeyQHUGJMSWJJLKOY-HOTGVXAUSA-N
XLogP2.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl-[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 97470254
[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 97470255
cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 97470658
(2R,3R)-3-ethoxy-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97470704
[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 97471012
(2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022820
(1-fluorocyclopropyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 131683196
(1-fluorocyclobutyl)-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 131683232
[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1-fluorocyclopropyl)methanone
CID 131689403
1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one
CID 131689663
(3,3-difluorocyclobutyl)-[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 131689874
(3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 131689990

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The IUPAC name of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone (CID 131689957) is [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The canonical SMILES for [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone is Cn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)C2CC(F)(F)C2)cn1.
What is the InChIKey of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The InChIKey is QHUGJMSWJJLKOY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-22-10-13(9-21-22)6-15-16(25-11-12-2-3-12)4-5-23(15)17(24)14-7-18(19,20)8-14/h9-10,12,14-16H,2-8,11H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 353.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 131689957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).