2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate

C49H56F6N18O6 — CID 167634366

About 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate

2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate (PubChem CID 167634366) has the molecular formula C49H56F6N18O6 and a molecular weight of 1107.09 g/mol. Its IUPAC name is 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate
• PubChem CID: 167634366
• Molecular Formula: C49H56F6N18O6
• Molecular Weight: 1107.09 g/mol
• Exact Mass: 1106.45
• IUPAC Name: 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate
• SMILES: Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)CN)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)CNC(=O)OC(C)(C)C)nc2c1NC(=O)[C@H](C)N2C
• InChI: InChI=1S/C27H32F3N9O4.C22H24F3N9O2/c1-15-21-22(37(6)16(2)23(41)35-21)36-24(34-15)39(20(40)11-32-25(42)43-26(3,4)5)14-18-10-33-38(13-18)12-17-7-8-19(31-9-17)27(28,29)30;1-12-18-19(32(3)13(2)20(36)30-18)31-21(29-12)34(17(35)6-26)11-15-8-28-33(10-15)9-14-4-5-16(27-7-14)22(23,24)25/h7-10,13,16H,11-12,14H2,1-6H3,(H,32,42)(H,35,41);4-5,7-8,10,13H,6,9,11,26H2,1-3H3,(H,30,36)/t16-;13-/m00/s1
• InChIKey: OGKRQTSOKCDXHP-HQUXEWOTSA-N
• XLogP: 4.99
• TPSA: 282.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.09
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate?

The IUPAC name of 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate (CID 167634366) is 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate.

What is the SMILES notation for 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate?

The canonical SMILES for 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate is Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)CN)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)CNC(=O)OC(C)(C)C)nc2c1NC(=O)[C@H](C)N2C.

What is the InChIKey of 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate?

The InChIKey is OGKRQTSOKCDXHP-HQUXEWOTSA-N. The full InChI is InChI=1S/C27H32F3N9O4.C22H24F3N9O2/c1-15-21-22(37(6)16(2)23(41)35-21)36-24(34-15)39(20(40)11-32-25(42)43-26(3,4)5)14-18-10-33-38(13-18)12-17-7-8-19(31-9-17)27(28,29)30;1-12-18-19(32(3)13(2)20(36)30-18)31-21(29-12)34(17(35)6-26)11-15-8-28-33(10-15)9-14-4-5-16(27-7-14)22(23,24)25/h7-10,13,16H,11-12,14H2,1-6H3,(H,32,42)(H,35,41);4-5,7-8,10,13H,6,9,11,26H2,1-3H3,(H,30,36)/t16-;13-/m00/s1.

What are the key properties of 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate?

2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate has a molecular weight of 1107.09 g/mol, XLogP of 4.99, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 167634366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).