(3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

C14H23FN4O2 — CID 138019925

IUPAC(3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCn1cc([C@@H]2CN(C(=O)NCC(C)(C)F)C[C@H]2CO)cn1
InChIInChI=1S/C14H23FN4O2/c1-14(2,15)9-16-13(21)19-6-11(8-20)12(7-19)10-4-17-18(3)5-10/h4-5,11-12,20H,6-9H2,1-3H3,(H,16,21)/t11-,12-/m0/s1
InChIKeyUTLNCYNNCPEYKG-RYUDHWBXSA-N
MW298.36 g/mol
LogP0.89
Rot. Bonds4

About (3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

(3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 138019925) has the molecular formula C14H23FN4O2 and a molecular weight of 298.36 g/mol. Its IUPAC name is (3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID138019925
Molecular FormulaC14H23FN4O2
Molecular Weight298.36 g/mol
Exact Mass298.18
IUPAC Name(3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCn1cc([C@@H]2CN(C(=O)NCC(C)(C)F)C[C@H]2CO)cn1
InChIInChI=1S/C14H23FN4O2/c1-14(2,15)9-16-13(21)19-6-11(8-20)12(7-19)10-4-17-18(3)5-10/h4-5,11-12,20H,6-9H2,1-3H3,(H,16,21)/t11-,12-/m0/s1
InChIKeyUTLNCYNNCPEYKG-RYUDHWBXSA-N
XLogP0.89
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97384250
rac-((3R,4S)-4-(1-(propan-2-yl)-1H-pyrazol-4-yl)pyrrolidin-3-yl)methanol
CID 119031216
(3S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 124294587
(3R)-N-[(4-methoxyoxan-4-yl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124571375
(3S,4S)-3-(hydroxymethyl)-4-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide
CID 126805980
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol
CID 100669868
N-[3-(1-methylpyrazol-4-yl)propyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxamide
CID 112319341
2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 120963429
rac-4-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole
CID 122155815
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 126804752
3-(1-methylpyrazol-4-yl)-N-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidine-1-carboxamide
CID 128395359
2-fluoro-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 128988030

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (CID 138019925) is (3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is Cn1cc([C@@H]2CN(C(=O)NCC(C)(C)F)C[C@H]2CO)cn1.
What is the InChIKey of (3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is UTLNCYNNCPEYKG-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23FN4O2/c1-14(2,15)9-16-13(21)19-6-11(8-20)12(7-19)10-4-17-18(3)5-10/h4-5,11-12,20H,6-9H2,1-3H3,(H,16,21)/t11-,12-/m0/s1.
What are the key properties of (3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
(3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 298.36 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2-fluoro-2-methylpropyl)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138019925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).