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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C42H44F6N16O3 — CID 158631393

IUPACN-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCC(=O)N(Cc1cnn(Cc2ccc(C(F)(F)F)nc2)c1)c1nc(C)c2c(n1)N(C)[C@@H](C)C(=O)N2.Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C22H23F3N8O2.C20H21F3N8O/c1-12-18-19(31(4)13(2)20(35)29-18)30-21(28-12)33(14(3)34)11-16-8-27-32(10-16)9-15-5-6-17(26-7-15)22(23,24)25;1-11-16-17(30(3)12(2)18(32)28-16)29-19(27-11)25-7-14-8-26-31(10-14)9-13-4-5-15(24-6-13)20(21,22)23/h5-8,10,13H,9,11H2,1-4H3,(H,29,35);4-6,8,10,12H,7,9H2,1-3H3,(H,28,32)(H,25,27,29)/t13-;12-/m00/s1
InChIKeyHZFYFPCHVNDOSB-IMECTCCJSA-N
MW934.91 g/mol
LogP5.61
Rot. Bonds10

About 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 158631393) has the molecular formula C42H44F6N16O3 and a molecular weight of 934.91 g/mol. Its IUPAC name is 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound NameN-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID158631393
Molecular FormulaC42H44F6N16O3
Molecular Weight934.91 g/mol
Exact Mass934.37
IUPAC NameN-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]acetamide;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCC(=O)N(Cc1cnn(Cc2ccc(C(F)(F)F)nc2)c1)c1nc(C)c2c(n1)N(C)[C@@H](C)C(=O)N2.Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C22H23F3N8O2.C20H21F3N8O/c1-12-18-19(31(4)13(2)20(35)29-18)30-21(28-12)33(14(3)34)11-16-8-27-32(10-16)9-15-5-6-17(26-7-15)22(23,24)25;1-11-16-17(30(3)12(2)18(32)28-16)29-19(27-11)25-7-14-8-26-31(10-14)9-13-4-5-15(24-6-13)20(21,22)23/h5-8,10,13H,9,11H2,1-4H3,(H,29,35);4-6,8,10,12H,7,9H2,1-3H3,(H,28,32)(H,25,27,29)/t13-;12-/m00/s1
InChIKeyHZFYFPCHVNDOSB-IMECTCCJSA-N
XLogP5.61
TPSA210.00 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.91
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]amino]-N-(5-pyridin-3-yl-2-pyridinyl)propanamide
CID 86303027
7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one
CID 58405634
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
1-[5-[7-(1-Piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 44547900
US10336761, Example 316
CID 126484274
US10336761, Example 320
CID 126484419
US10023576, Example 104
CID 130363075
US10023576, Example 90
CID 132209472
US10336761, Example 24
CID 135262250
N-(1-Methylpiperidin-4-yl)-2-(4-{3-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]imidazo[1,2-b]pyridazin-7-yl}-1H-pyrazol-1-yl)propanamide
CID 57385386
N-{3-[7-(1-{1-[(Dimethylamino)acetyl]piperidin-4-yl}-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57387665
US9873709, Example 1-297
CID 117940854

Frequently Asked Questions

What is the IUPAC name of 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 158631393) is 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is CC(=O)N(Cc1cnn(Cc2ccc(C(F)(F)F)nc2)c1)c1nc(C)c2c(n1)N(C)[C@@H](C)C(=O)N2.Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is HZFYFPCHVNDOSB-IMECTCCJSA-N. The full InChI is InChI=1S/C22H23F3N8O2.C20H21F3N8O/c1-12-18-19(31(4)13(2)20(35)29-18)30-21(28-12)33(14(3)34)11-16-8-27-32(10-16)9-15-5-6-17(26-7-15)22(23,24)25;1-11-16-17(30(3)12(2)18(32)28-16)29-19(27-11)25-7-14-8-26-31(10-14)9-13-4-5-15(24-6-13)20(21,22)23/h5-8,10,13H,9,11H2,1-4H3,(H,29,35);4-6,8,10,12H,7,9H2,1-3H3,(H,28,32)(H,25,27,29)/t13-;12-/m00/s1.
What are the key properties of 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 934.91 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 158631393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).