N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C39H45N9O3S — CID 145165684

About N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 145165684) has the molecular formula C39H45N9O3S and a molecular weight of 719.92 g/mol. Its IUPAC name is N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• PubChem CID: 145165684
• Molecular Formula: C39H45N9O3S
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.34
• IUPAC Name: N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• SMILES: CCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CCC(C(=O)N(CC)c5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2)s1
• InChI: InChI=1S/C39H45N9O3S/c1-5-40-39-45-44-37(52-39)28-9-7-26(8-10-28)27-16-19-47(20-17-27)35(49)24-46-18-15-30(23-46)38(50)48(6-2)31-12-13-33-32(21-31)36(43-42-33)29-11-14-34(41-22-29)51-25(3)4/h7-14,16,21-22,25,30H,5-6,15,17-20,23-24H2,1-4H3,(H,40,45)(H,42,43)
• InChIKey: LTJPJOLNGPONHC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 132.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The IUPAC name of N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 145165684) is N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CCC(C(=O)N(CC)c5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2)s1.

What is the InChIKey of N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The InChIKey is LTJPJOLNGPONHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N9O3S/c1-5-40-39-45-44-37(52-39)28-9-7-26(8-10-28)27-16-19-47(20-17-27)35(49)24-46-18-15-30(23-46)38(50)48(6-2)31-12-13-33-32(21-31)36(43-42-33)29-11-14-34(41-22-29)51-25(3)4/h7-14,16,21-22,25,30H,5-6,15,17-20,23-24H2,1-4H3,(H,40,45)(H,42,43).

What are the key properties of N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 719.92 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-1-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 145165684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).