(3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C20H25FN4O3 — CID 120931851

IUPAC(3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cc(F)ccc2OCC2CCCO2)cn1
InChIInChI=1S/C20H25FN4O3/c1-25-11-13(8-23-25)16-9-22-10-17(16)20(26)24-18-7-14(21)4-5-19(18)28-12-15-3-2-6-27-15/h4-5,7-8,11,15-17,22H,2-3,6,9-10,12H2,1H3,(H,24,26)/t15?,16-,17+/m1/s1
InChIKeyDCOQQRWVQGTBHH-FGJGXXMFSA-N
MW388.44 g/mol
LogP2.06
Rot. Bonds6

About (3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120931851) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is (3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120931851
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name(3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cc(F)ccc2OCC2CCCO2)cn1
InChIInChI=1S/C20H25FN4O3/c1-25-11-13(8-23-25)16-9-22-10-17(16)20(26)24-18-7-14(21)4-5-19(18)28-12-15-3-2-6-27-15/h4-5,7-8,11,15-17,22H,2-3,6,9-10,12H2,1H3,(H,24,26)/t15?,16-,17+/m1/s1
InChIKeyDCOQQRWVQGTBHH-FGJGXXMFSA-N
XLogP2.06
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[5-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928611
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120922716
N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 56783386
N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119321171
N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 56783387
5-fluoro-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2-carboxamide
CID 126794671
N-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolidine-1-carboxamide
CID 95616338
(3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931055
N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 56783381
(3R,4S)-N-(2-methoxy-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917529
1-cyclopropyl-3-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 95334266
5-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119125471

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120931851) is (3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cc(F)ccc2OCC2CCCO2)cn1.
What is the InChIKey of (3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is DCOQQRWVQGTBHH-FGJGXXMFSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-25-11-13(8-23-25)16-9-22-10-17(16)20(26)24-18-7-14(21)4-5-19(18)28-12-15-3-2-6-27-15/h4-5,7-8,11,15-17,22H,2-3,6,9-10,12H2,1H3,(H,24,26)/t15?,16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 388.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120931851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).