(1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C20H22FN3O3 — CID 166323380

IUPAC(1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc(C(NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)O)c2ccc(F)cc2)cn1
InChIInChI=1S/C20H22FN3O3/c1-24-10-14(9-22-24)18(11-4-6-15(21)7-5-11)23-19(25)16-12-2-3-13(8-12)17(16)20(26)27/h4-7,9-10,12-13,16-18H,2-3,8H2,1H3,(H,23,25)(H,26,27)/t12-,13+,16-,17+,18?/m0/s1
InChIKeyFSZQLUNTICHKQT-ZEOWTWAISA-N
MW371.41 g/mol
LogP2.51
Rot. Bonds5

About (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 166323380) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID166323380
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name(1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc(C(NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)O)c2ccc(F)cc2)cn1
InChIInChI=1S/C20H22FN3O3/c1-24-10-14(9-22-24)18(11-4-6-15(21)7-5-11)23-19(25)16-12-2-3-13(8-12)17(16)20(26)27/h4-7,9-10,12-13,16-18H,2-3,8H2,1H3,(H,23,25)(H,26,27)/t12-,13+,16-,17+,18?/m0/s1
InChIKeyFSZQLUNTICHKQT-ZEOWTWAISA-N
XLogP2.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

N-tert-butyl-2-[[(R)-(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 124618010
(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557962
4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674116
(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718039
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
N-[(R)-(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]furan-2-sulfonamide
CID 124620906
(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921975
(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510435
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262533
2-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119187280
2-[(5-fluoropyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 104638368
(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636498

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 166323380) is (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cn1cc(C(NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)O)c2ccc(F)cc2)cn1.
What is the InChIKey of (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FSZQLUNTICHKQT-ZEOWTWAISA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-24-10-14(9-22-24)18(11-4-6-15(21)7-5-11)23-19(25)16-12-2-3-13(8-12)17(16)20(26)27/h4-7,9-10,12-13,16-18H,2-3,8H2,1H3,(H,23,25)(H,26,27)/t12-,13+,16-,17+,18?/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 371.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[[(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 166323380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).