(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C41H42F3N9O4 — CID 156566810

IUPAC(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc5cc(C6CC6)nn5c4)cc13)CCCCCCC(=O)NC[C@]13CC1N(C(=O)C2)[C@H](C(=O)Nc1nc(C(F)(F)F)ccc1C)C3
InChIInChI=1S/C41H42F3N9O4/c1-22-9-12-31(41(42,43)44)47-38(22)48-39(57)30-16-40-17-32(40)53(30)35(56)20-52-37-25(7-5-3-4-6-8-34(55)46-21-40)13-26(14-28(37)36(50-52)23(2)54)27-18-45-33-15-29(24-10-11-24)49-51(33)19-27/h9,12-15,18-19,24,30,32H,3-8,10-11,16-17,20-21H2,1-2H3,(H,46,55)(H,47,48,57)/t30-,32?,40-/m0/s1
InChIKeyYILQKGUKIHZXRR-MMHUFAMNSA-N
MW781.84 g/mol
LogP6.17
Rot. Bonds5

About (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 156566810) has the molecular formula C41H42F3N9O4 and a molecular weight of 781.84 g/mol. Its IUPAC name is (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID156566810
Molecular FormulaC41H42F3N9O4
Molecular Weight781.84 g/mol
Exact Mass781.33
IUPAC Name(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc5cc(C6CC6)nn5c4)cc13)CCCCCCC(=O)NC[C@]13CC1N(C(=O)C2)[C@H](C(=O)Nc1nc(C(F)(F)F)ccc1C)C3
InChIInChI=1S/C41H42F3N9O4/c1-22-9-12-31(41(42,43)44)47-38(22)48-39(57)30-16-40-17-32(40)53(30)35(56)20-52-37-25(7-5-3-4-6-8-34(55)46-21-40)13-26(14-28(37)36(50-52)23(2)54)27-18-45-33-15-29(24-10-11-24)49-51(33)19-27/h9,12-15,18-19,24,30,32H,3-8,10-11,16-17,20-21H2,1-2H3,(H,46,55)(H,47,48,57)/t30-,32?,40-/m0/s1
InChIKeyYILQKGUKIHZXRR-MMHUFAMNSA-N
XLogP6.17
TPSA156.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.84
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 156566810) is (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc5cc(C6CC6)nn5c4)cc13)CCCCCCC(=O)NC[C@]13CC1N(C(=O)C2)[C@H](C(=O)Nc1nc(C(F)(F)F)ccc1C)C3.
What is the InChIKey of (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is YILQKGUKIHZXRR-MMHUFAMNSA-N. The full InChI is InChI=1S/C41H42F3N9O4/c1-22-9-12-31(41(42,43)44)47-38(22)48-39(57)30-16-40-17-32(40)53(30)35(56)20-52-37-25(7-5-3-4-6-8-34(55)46-21-40)13-26(14-28(37)36(50-52)23(2)54)27-18-45-33-15-29(24-10-11-24)49-51(33)19-27/h9,12-15,18-19,24,30,32H,3-8,10-11,16-17,20-21H2,1-2H3,(H,46,55)(H,47,48,57)/t30-,32?,40-/m0/s1.
What are the key properties of (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 781.84 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,25S)-16-acetyl-13-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 156566810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).