(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C37H41F3N8O4 — CID 149108885

IUPAC(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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(-c4cnc(C)nc4)cc13)CCCCCCC(O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H41F3N8O4/c1-20-10-11-28(37(38,39)40)44-34(20)45-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-4-5-7-9-30(50)43-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(46-47)21(2)49/h10-13,16-17,27,29-30,43,50H,4-9,14-15,18-19H2,1-3H3,(H,44,45,52)/t27-,29+,30?,36-/m0/s1
InChIKeyQWJRDEIIWCRMFC-XZOJCJNRSA-N
MW718.78 g/mol
LogP5.14
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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 149108885) has the molecular formula C37H41F3N8O4 and a molecular weight of 718.78 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID149108885
Molecular FormulaC37H41F3N8O4
Molecular Weight718.78 g/mol
Exact Mass718.32
IUPAC Name(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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(-c4cnc(C)nc4)cc13)CCCCCCC(O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H41F3N8O4/c1-20-10-11-28(37(38,39)40)44-34(20)45-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-4-5-7-9-30(50)43-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(46-47)21(2)49/h10-13,16-17,27,29-30,43,50H,4-9,14-15,18-19H2,1-3H3,(H,44,45,52)/t27-,29+,30?,36-/m0/s1
InChIKeyQWJRDEIIWCRMFC-XZOJCJNRSA-N
XLogP5.14
TPSA155.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.78
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Danicopan
CID 118323590
Vemircopan
CID 126642840
4-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 155714975
4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 164616684
1-(2-((2S,4R)-2-(3,3-dimethylcyclohexylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322898
5-((5-fluoropyrimidin-2-yl)ethynyl)-1-(2-oxo-2-((1R,3S,5R)-3-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)ethyl)-1H-indazole-3-carboxamide
CID 118322901
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322902
1-(2-((2S,4R)-4-fluoro-2-(2-fluoro-3-(pyrimidin-5-yl)phenylcarbamoyl)pyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322905
1-(2-((2S,4R)-4-fluoro-2-(6-(trifluoromethyl)pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl)-2-oxoethyl)-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322911
1-(2-((1R,3S,5R)-3-(6-fluoropyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322930
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((5-(trifluoromethyl)pyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322961
1-(2-((2S,4R)-4-fluoro-2-(6-(trifluoromethyl)pyridin-2-ylcarbamoyl)pyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322986

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 149108885) is (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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(-c4cnc(C)nc4)cc13)CCCCCCC(O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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 QWJRDEIIWCRMFC-XZOJCJNRSA-N. The full InChI is InChI=1S/C37H41F3N8O4/c1-20-10-11-28(37(38,39)40)44-34(20)45-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-4-5-7-9-30(50)43-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(46-47)21(2)49/h10-13,16-17,27,29-30,43,50H,4-9,14-15,18-19H2,1-3H3,(H,44,45,52)/t27-,29+,30?,36-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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 718.78 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-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 149108885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).