2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C45H44F5N11O4 — CID 167151369

IUPAC2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESNC(=O)c1c(-c2cc(F)c(C(=O)Nc3cc(C(F)(F)F)ccn3)c(F)c2)nn2c1Nc1ccc(N3CCN(CC4CCN(c5ccc(N6CCC(=O)NC6=O)cc5)CC4)CC3)cc1CC2
InChIInChI=1S/C45H44F5N11O4/c46-33-22-28(23-34(47)38(33)43(64)54-36-24-29(7-12-52-36)45(48,49)50)40-39(41(51)63)42-53-35-6-5-32(21-27(35)10-16-61(42)56-40)59-19-17-57(18-20-59)25-26-8-13-58(14-9-26)30-1-3-31(4-2-30)60-15-11-37(62)55-44(60)65/h1-7,12,21-24,26,53H,8-11,13-20,25H2,(H2,51,63)(H,52,54,64)(H,55,62,65)
InChIKeyLGUMLSRSQFLXCM-UHFFFAOYSA-N
MW897.91 g/mol
LogP6.38
Rot. Bonds9

About 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151369) has the molecular formula C45H44F5N11O4 and a molecular weight of 897.91 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151369
Molecular FormulaC45H44F5N11O4
Molecular Weight897.91 g/mol
Exact Mass897.35
IUPAC Name2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESNC(=O)c1c(-c2cc(F)c(C(=O)Nc3cc(C(F)(F)F)ccn3)c(F)c2)nn2c1Nc1ccc(N3CCN(CC4CCN(c5ccc(N6CCC(=O)NC6=O)cc5)CC4)CC3)cc1CC2
InChIInChI=1S/C45H44F5N11O4/c46-33-22-28(23-34(47)38(33)43(64)54-36-24-29(7-12-52-36)45(48,49)50)40-39(41(51)63)42-53-35-6-5-32(21-27(35)10-16-61(42)56-40)59-19-17-57(18-20-59)25-26-8-13-58(14-9-26)30-1-3-31(4-2-30)60-15-11-37(62)55-44(60)65/h1-7,12,21-24,26,53H,8-11,13-20,25H2,(H2,51,63)(H,52,54,64)(H,55,62,65)
InChIKeyLGUMLSRSQFLXCM-UHFFFAOYSA-N
XLogP6.38
TPSA174.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.91
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151369) is 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is NC(=O)c1c(-c2cc(F)c(C(=O)Nc3cc(C(F)(F)F)ccn3)c(F)c2)nn2c1Nc1ccc(N3CCN(CC4CCN(c5ccc(N6CCC(=O)NC6=O)cc5)CC4)CC3)cc1CC2.
What is the InChIKey of 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is LGUMLSRSQFLXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F5N11O4/c46-33-22-28(23-34(47)38(33)43(64)54-36-24-29(7-12-52-36)45(48,49)50)40-39(41(51)63)42-53-35-6-5-32(21-27(35)10-16-61(42)56-40)59-19-17-57(18-20-59)25-26-8-13-58(14-9-26)30-1-3-31(4-2-30)60-15-11-37(62)55-44(60)65/h1-7,12,21-24,26,53H,8-11,13-20,25H2,(H2,51,63)(H,52,54,64)(H,55,62,65).
What are the key properties of 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 897.91 g/mol, XLogP of 6.38, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).