methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate

C47H47F2N9O6 — CID 176553447

IUPACmethyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
SMILESCOC(=O)NC1(c2ccccn2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cc2cnn3c(N(Cc4ccc(OC)cc4OC)Cc4ccc(OC)cc4OC)ncnc23)C1
InChIInChI=1S/C47H47F2N9O6/c1-60-35-13-10-31(41(22-35)62-3)26-57(27-32-11-14-36(61-2)23-42(32)63-4)45-53-29-52-44-34(24-54-58(44)45)19-33-21-39(30-12-15-37(48)38(49)20-30)51-25-40(33)56-18-8-16-47(28-56,55-46(59)64-5)43-9-6-7-17-50-43/h6-7,9-15,17,20-25,29H,8,16,18-19,26-28H2,1-5H3,(H,55,59)
InChIKeyNMSMLYQPAIARNA-UHFFFAOYSA-N
MW871.95 g/mol
LogP7.54
Rot. Bonds15

About methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate

methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate (PubChem CID 176553447) has the molecular formula C47H47F2N9O6 and a molecular weight of 871.95 g/mol. Its IUPAC name is methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
PubChem CID176553447
Molecular FormulaC47H47F2N9O6
Molecular Weight871.95 g/mol
Exact Mass871.36
IUPAC Namemethyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
SMILESCOC(=O)NC1(c2ccccn2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cc2cnn3c(N(Cc4ccc(OC)cc4OC)Cc4ccc(OC)cc4OC)ncnc23)C1
InChIInChI=1S/C47H47F2N9O6/c1-60-35-13-10-31(41(22-35)62-3)26-57(27-32-11-14-36(61-2)23-42(32)63-4)45-53-29-52-44-34(24-54-58(44)45)19-33-21-39(30-12-15-37(48)38(49)20-30)51-25-40(33)56-18-8-16-47(28-56,55-46(59)64-5)43-9-6-7-17-50-43/h6-7,9-15,17,20-25,29H,8,16,18-19,26-28H2,1-5H3,(H,55,59)
InChIKeyNMSMLYQPAIARNA-UHFFFAOYSA-N
XLogP7.54
TPSA150.59 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.95
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate (CID 176553447) is methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate is COC(=O)NC1(c2ccccn2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cc2cnn3c(N(Cc4ccc(OC)cc4OC)Cc4ccc(OC)cc4OC)ncnc23)C1.
What is the InChIKey of methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate?
The InChIKey is NMSMLYQPAIARNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F2N9O6/c1-60-35-13-10-31(41(22-35)62-3)26-57(27-32-11-14-36(61-2)23-42(32)63-4)45-53-29-52-44-34(24-54-58(44)45)19-33-21-39(30-12-15-37(48)38(49)20-30)51-25-40(33)56-18-8-16-47(28-56,55-46(59)64-5)43-9-6-7-17-50-43/h6-7,9-15,17,20-25,29H,8,16,18-19,26-28H2,1-5H3,(H,55,59).
What are the key properties of methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate?
methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate has a molecular weight of 871.95 g/mol, XLogP of 7.54, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate is sourced from PubChem (CID 176553447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).