6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide

C21H30F2N4O3 — CID 71093604

IUPAC6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide
SMILESCCC(CC)(NC(=O)c1ccc(N2CCC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC
InChIInChI=1S/C21H30F2N4O3/c1-4-20(5-2,19(29)24-3)26-17(28)15-8-9-16(27-11-10-21(22,23)13-27)18(25-15)30-12-14-6-7-14/h8-9,14H,4-7,10-13H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyPNKMGWWBPULYAC-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.75
Rot. Bonds9

About 6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide

6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide (PubChem CID 71093604) has the molecular formula C21H30F2N4O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide
PubChem CID71093604
Molecular FormulaC21H30F2N4O3
Molecular Weight424.49 g/mol
Exact Mass424.23
IUPAC Name6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide
SMILESCCC(CC)(NC(=O)c1ccc(N2CCC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC
InChIInChI=1S/C21H30F2N4O3/c1-4-20(5-2,19(29)24-3)26-17(28)15-8-9-16(27-11-10-21(22,23)13-27)18(25-15)30-12-14-6-7-14/h8-9,14H,4-7,10-13H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyPNKMGWWBPULYAC-UHFFFAOYSA-N
XLogP2.75
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide (CID 71093604) is 6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide is CCC(CC)(NC(=O)c1ccc(N2CCC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC.
What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide?
The InChIKey is PNKMGWWBPULYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O3/c1-4-20(5-2,19(29)24-3)26-17(28)15-8-9-16(27-11-10-21(22,23)13-27)18(25-15)30-12-14-6-7-14/h8-9,14H,4-7,10-13H2,1-3H3,(H,24,29)(H,26,28).
What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide?
6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-N-[3-(methylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 71093604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).