N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide

C47H48F3N13O6 — CID 171800151

About N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide

N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide (PubChem CID 171800151) has the molecular formula C47H48F3N13O6 and a molecular weight of 947.98 g/mol. Its IUPAC name is N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 171800151
• Molecular Formula: C47H48F3N13O6
• Molecular Weight: 947.98 g/mol
• Exact Mass: 947.38
• IUPAC Name: N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• SMILES: Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CN(C(=O)CCNC(=O)c1ccc(N3CC(N4CCC(=O)NC4=O)C3)nc1)CC/C=C\2
• InChI: InChI=1S/C47H48F3N13O6/c48-47(49,50)31-13-16-52-35(20-31)57-45(68)28-9-7-27(8-10-28)41-40-42-29(22-55-43(40)51)4-1-2-18-60(26-38(65)56-32-5-3-6-33(21-32)63(42)59-41)39(66)14-17-53-44(67)30-11-12-36(54-23-30)61-24-34(25-61)62-19-15-37(64)58-46(62)69/h1,4,7-13,16,20,22-23,32-34H,2-3,5-6,14-15,17-19,21,24-26H2,(H2,51,55)(H,53,67)(H,56,65)(H,52,57,68)(H,58,64,69)/b4-1-/t32-,33-/m1/s1
• InChIKey: QSNFWOCUWNXMKM-DWPIXLMBSA-N
• XLogP: 4.54
• TPSA: 242.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.98
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide (CID 171800151) is N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide is Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CN(C(=O)CCNC(=O)c1ccc(N3CC(N4CCC(=O)NC4=O)C3)nc1)CC/C=C\2.

What is the InChIKey of N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide?

The InChIKey is QSNFWOCUWNXMKM-DWPIXLMBSA-N. The full InChI is InChI=1S/C47H48F3N13O6/c48-47(49,50)31-13-16-52-35(20-31)57-45(68)28-9-7-27(8-10-28)41-40-42-29(22-55-43(40)51)4-1-2-18-60(26-38(65)56-32-5-3-6-33(21-32)63(42)59-41)39(66)14-17-53-44(67)30-11-12-36(54-23-30)61-24-34(25-61)62-19-15-37(64)58-46(62)69/h1,4,7-13,16,20,22-23,32-34H,2-3,5-6,14-15,17-19,21,24-26H2,(H2,51,55)(H,53,67)(H,56,65)(H,52,57,68)(H,58,64,69)/b4-1-/t32-,33-/m1/s1.

What are the key properties of N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide?

N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide has a molecular weight of 947.98 g/mol, XLogP of 4.54, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,6R,13E)-18-amino-8-oxo-20-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-10-yl]-3-oxopropyl]-6-[3-(2,4-dioxo-1,3-diazinan-1-yl)azetidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171800151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).