(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide

C53H51ClF4N6O12 — CID 159151389

About (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide

(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 159151389) has the molecular formula C53H51ClF4N6O12 and a molecular weight of 1075.47 g/mol. Its IUPAC name is (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 159151389
• Molecular Formula: C53H51ClF4N6O12
• Molecular Weight: 1075.47 g/mol
• Exact Mass: 1074.32
• IUPAC Name: (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: CC1(C)OC[C@@H](CCl)O1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(=O)[nH]c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(=O)n(C[C@@H](O)CO)c1
• InChI: InChI=1S/C25H23F2N3O6.C22H17F2N3O4.C6H11ClO2/c1-14-2-6-20(28-22(14)15-3-7-21(33)30(11-15)12-17(32)13-31)29-23(34)24(8-9-24)16-4-5-18-19(10-16)36-25(26,27)35-18;1-12-2-6-17(26-19(12)13-3-7-18(28)25-11-13)27-20(29)21(8-9-21)14-4-5-15-16(10-14)31-22(23,24)30-15;1-6(2)8-4-5(3-7)9-6/h2-7,10-11,17,31-32H,8-9,12-13H2,1H3,(H,28,29,34);2-7,10-11H,8-9H2,1H3,(H,25,28)(H,26,27,29);5H,3-4H2,1-2H3/t17-;;5-/m1.1/s1
• InChIKey: KJIKJRZXGFFUBZ-GRLXRIDOSA-N
• XLogP: 7.68
• TPSA: 234.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.47
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 159151389) is (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide is CC1(C)OC[C@@H](CCl)O1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(=O)[nH]c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(=O)n(C[C@@H](O)CO)c1.

What is the InChIKey of (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is KJIKJRZXGFFUBZ-GRLXRIDOSA-N. The full InChI is InChI=1S/C25H23F2N3O6.C22H17F2N3O4.C6H11ClO2/c1-14-2-6-20(28-22(14)15-3-7-21(33)30(11-15)12-17(32)13-31)29-23(34)24(8-9-24)16-4-5-18-19(10-16)36-25(26,27)35-18;1-12-2-6-17(26-19(12)13-3-7-18(28)25-11-13)27-20(29)21(8-9-21)14-4-5-15-16(10-14)31-22(23,24)30-15;1-6(2)8-4-5(3-7)9-6/h2-7,10-11,17,31-32H,8-9,12-13H2,1H3,(H,28,29,34);2-7,10-11H,8-9H2,1H3,(H,25,28)(H,26,27,29);5H,3-4H2,1-2H3/t17-;;5-/m1.1/s1.

What are the key properties of (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide?

(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 1075.47 g/mol, XLogP of 7.68, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[1-[(2R)-2,3-dihydroxypropyl]-6-oxo-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159151389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).