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

C47H47F2N9O7 — CID 176553462

IUPACmethyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-hydroxymethyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
SMILESCOC(=O)NC1(c2ccccn2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2C(O)c2cnn3c(N(Cc4ccc(OC)cc4OC)Cc4ccc(OC)cc4OC)ncnc23)C1
InChIInChI=1S/C47H47F2N9O7/c1-61-32-13-10-30(40(20-32)63-3)25-57(26-31-11-14-33(62-2)21-41(31)64-4)45-53-28-52-44-35(23-54-58(44)45)43(59)34-22-38(29-12-15-36(48)37(49)19-29)51-24-39(34)56-18-8-16-47(27-56,55-46(60)65-5)42-9-6-7-17-50-42/h6-7,9-15,17,19-24,28,43,59H,8,16,18,25-27H2,1-5H3,(H,55,60)
InChIKeyOKFBQKADVMJGBL-UHFFFAOYSA-N
MW887.94 g/mol
LogP7.03
Rot. Bonds15

About methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-hydroxymethyl]-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]-hydroxymethyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate (PubChem CID 176553462) has the molecular formula C47H47F2N9O7 and a molecular weight of 887.94 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]-hydroxymethyl]-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]-hydroxymethyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
PubChem CID176553462
Molecular FormulaC47H47F2N9O7
Molecular Weight887.94 g/mol
Exact Mass887.36
IUPAC Namemethyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-hydroxymethyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
SMILESCOC(=O)NC1(c2ccccn2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2C(O)c2cnn3c(N(Cc4ccc(OC)cc4OC)Cc4ccc(OC)cc4OC)ncnc23)C1
InChIInChI=1S/C47H47F2N9O7/c1-61-32-13-10-30(40(20-32)63-3)25-57(26-31-11-14-33(62-2)21-41(31)64-4)45-53-28-52-44-35(23-54-58(44)45)43(59)34-22-38(29-12-15-36(48)37(49)19-29)51-24-39(34)56-18-8-16-47(27-56,55-46(60)65-5)42-9-6-7-17-50-42/h6-7,9-15,17,19-24,28,43,59H,8,16,18,25-27H2,1-5H3,(H,55,60)
InChIKeyOKFBQKADVMJGBL-UHFFFAOYSA-N
XLogP7.03
TPSA170.82 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.94
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-hydroxymethyl]-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]-hydroxymethyl]-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]-hydroxymethyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate (CID 176553462) is methyl N-[1-[4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-hydroxymethyl]-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]-hydroxymethyl]-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]-hydroxymethyl]-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)cc2C(O)c2cnn3c(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]-hydroxymethyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate?
The InChIKey is OKFBQKADVMJGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F2N9O7/c1-61-32-13-10-30(40(20-32)63-3)25-57(26-31-11-14-33(62-2)21-41(31)64-4)45-53-28-52-44-35(23-54-58(44)45)43(59)34-22-38(29-12-15-36(48)37(49)19-29)51-24-39(34)56-18-8-16-47(27-56,55-46(60)65-5)42-9-6-7-17-50-42/h6-7,9-15,17,19-24,28,43,59H,8,16,18,25-27H2,1-5H3,(H,55,60).
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]-hydroxymethyl]-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]-hydroxymethyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate has a molecular weight of 887.94 g/mol, XLogP of 7.03, 15 rotatable bonds, 2 hydrogen bond donors, and 15 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]-hydroxymethyl]-6-(3,4-difluorophenyl)-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate is sourced from PubChem (CID 176553462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).