(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide

C21H25F2N3O3 — CID 166160462

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@H](C)[C@@H](C)O[C@H]2C(=O)NC2C[C@@H]2c2cnn(C)c2)ccc(F)c1F
InChIInChI=1S/C21H25F2N3O3/c1-10-11(2)29-20(17(10)13-5-6-15(22)18(23)19(13)28-4)21(27)25-16-7-14(16)12-8-24-26(3)9-12/h5-6,8-11,14,16-17,20H,7H2,1-4H3,(H,25,27)/t10-,11-,14-,16?,17+,20-/m1/s1
InChIKeySQXQXGFKVMYXTF-NDZJBCPDSA-N
MW405.45 g/mol
LogP2.89
Rot. Bonds5

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide (PubChem CID 166160462) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide
PubChem CID166160462
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@H](C)[C@@H](C)O[C@H]2C(=O)NC2C[C@@H]2c2cnn(C)c2)ccc(F)c1F
InChIInChI=1S/C21H25F2N3O3/c1-10-11(2)29-20(17(10)13-5-6-15(22)18(23)19(13)28-4)21(27)25-16-7-14(16)12-8-24-26(3)9-12/h5-6,8-11,14,16-17,20H,7H2,1-4H3,(H,25,27)/t10-,11-,14-,16?,17+,20-/m1/s1
InChIKeySQXQXGFKVMYXTF-NDZJBCPDSA-N
XLogP2.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide (CID 166160462) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide is COc1c([C@@H]2[C@H](C)[C@@H](C)O[C@H]2C(=O)NC2C[C@@H]2c2cnn(C)c2)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide?
The InChIKey is SQXQXGFKVMYXTF-NDZJBCPDSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-10-11(2)29-20(17(10)13-5-6-15(22)18(23)19(13)28-4)21(27)25-16-7-14(16)12-8-24-26(3)9-12/h5-6,8-11,14,16-17,20H,7H2,1-4H3,(H,25,27)/t10-,11-,14-,16?,17+,20-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]oxolane-2-carboxamide is sourced from PubChem (CID 166160462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).