[6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate

C26H29F2N3O6 — CID 157023202

IUPAC[6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
SMILESCNC(=O)c1cccc(COC(=O)[C@H]2C[C@@H](c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(C)=O)n1
InChIInChI=1S/C26H29F2N3O6/c1-15(32)31-12-18(17-8-9-22(37-26(27)28)23(11-17)35-13-16-6-7-16)10-21(31)25(34)36-14-19-4-3-5-20(30-19)24(33)29-2/h3-5,8-9,11,16,18,21,26H,6-7,10,12-14H2,1-2H3,(H,29,33)/t18-,21-/m1/s1
InChIKeySFLWGNDQDGBDLC-WIYYLYMNSA-N
MW517.53 g/mol
LogP3.28
Rot. Bonds10

About [6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate

[6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (PubChem CID 157023202) has the molecular formula C26H29F2N3O6 and a molecular weight of 517.53 g/mol. Its IUPAC name is [6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
PubChem CID157023202
Molecular FormulaC26H29F2N3O6
Molecular Weight517.53 g/mol
Exact Mass517.20
IUPAC Name[6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
SMILESCNC(=O)c1cccc(COC(=O)[C@H]2C[C@@H](c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(C)=O)n1
InChIInChI=1S/C26H29F2N3O6/c1-15(32)31-12-18(17-8-9-22(37-26(27)28)23(11-17)35-13-16-6-7-16)10-21(31)25(34)36-14-19-4-3-5-20(30-19)24(33)29-2/h3-5,8-9,11,16,18,21,26H,6-7,10,12-14H2,1-2H3,(H,29,33)/t18-,21-/m1/s1
InChIKeySFLWGNDQDGBDLC-WIYYLYMNSA-N
XLogP3.28
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of [6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (CID 157023202) is [6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is CNC(=O)c1cccc(COC(=O)[C@H]2C[C@@H](c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(C)=O)n1.
What is the InChIKey of [6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is SFLWGNDQDGBDLC-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H29F2N3O6/c1-15(32)31-12-18(17-8-9-22(37-26(27)28)23(11-17)35-13-16-6-7-16)10-21(31)25(34)36-14-19-4-3-5-20(30-19)24(33)29-2/h3-5,8-9,11,16,18,21,26H,6-7,10,12-14H2,1-2H3,(H,29,33)/t18-,21-/m1/s1.
What are the key properties of [6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
[6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 517.53 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(methylcarbamoyl)-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157023202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).