N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide

C31H30F3N9O — CID 71462552

IUPACN-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3C[C@H]4CN(C)C[C@H]4C3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIInChI=1S/C31H30F3N9O/c1-18-3-4-19(8-28(18)43-17-27(38-40-43)21-7-22-11-36-39-29(22)35-10-21)30(44)37-25-6-5-20(26(9-25)31(32,33)34)14-42-15-23-12-41(2)13-24(23)16-42/h3-11,17,23-24H,12-16H2,1-2H3,(H,37,44)(H,35,36,39)/t23-,24+
InChIKeyYDHFUBCYRHHRFM-PSWAGMNNSA-N
MW601.64 g/mol
LogP4.78
Rot. Bonds6

About N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide

N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 71462552) has the molecular formula C31H30F3N9O and a molecular weight of 601.64 g/mol. Its IUPAC name is N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID71462552
Molecular FormulaC31H30F3N9O
Molecular Weight601.64 g/mol
Exact Mass601.25
IUPAC NameN-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3C[C@H]4CN(C)C[C@H]4C3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIInChI=1S/C31H30F3N9O/c1-18-3-4-19(8-28(18)43-17-27(38-40-43)21-7-22-11-36-39-29(22)35-10-21)30(44)37-25-6-5-20(26(9-25)31(32,33)34)14-42-15-23-12-41(2)13-24(23)16-42/h3-11,17,23-24H,12-16H2,1-2H3,(H,37,44)(H,35,36,39)/t23-,24+
InChIKeyYDHFUBCYRHHRFM-PSWAGMNNSA-N
XLogP4.78
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.64
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 71462552) is N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3C[C@H]4CN(C)C[C@H]4C3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1.
What is the InChIKey of N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The InChIKey is YDHFUBCYRHHRFM-PSWAGMNNSA-N. The full InChI is InChI=1S/C31H30F3N9O/c1-18-3-4-19(8-28(18)43-17-27(38-40-43)21-7-22-11-36-39-29(22)35-10-21)30(44)37-25-6-5-20(26(9-25)31(32,33)34)14-42-15-23-12-41(2)13-24(23)16-42/h3-11,17,23-24H,12-16H2,1-2H3,(H,37,44)(H,35,36,39)/t23-,24+.
What are the key properties of N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 601.64 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 71462552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).