3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

C44H44F6N16O5 — CID 135181605

IUPAC3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2ncc(Nc3ncc(-c4ncccc4OC(F)(F)F)nc3C(=O)Nc3ncccc3N3CCC(N)(CO)CC3)cc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1
InChIInChI=1S/C44H44F6N16O5/c45-43(46,47)25-18-24(19-57-31(25)26-20-58-35(51)33(61-26)39(69)63-36-28(4-1-12-55-36)65-14-7-41(52,22-67)8-15-65)60-38-34(62-27(21-59-38)32-30(6-3-11-54-32)71-44(48,49)50)40(70)64-37-29(5-2-13-56-37)66-16-9-42(53,23-68)10-17-66/h1-6,11-13,18-21,67-68H,7-10,14-17,22-23,52-53H2,(H2,51,58)(H,59,60)(H,55,63,69)(H,56,64,70)
InChIKeyBQXRQYSJVXUVLK-UHFFFAOYSA-N
MW990.93 g/mol
LogP4.51
Rot. Bonds13

About 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide

3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 135181605) has the molecular formula C44H44F6N16O5 and a molecular weight of 990.93 g/mol. Its IUPAC name is 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID135181605
Molecular FormulaC44H44F6N16O5
Molecular Weight990.93 g/mol
Exact Mass990.36
IUPAC Name3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2ncc(Nc3ncc(-c4ncccc4OC(F)(F)F)nc3C(=O)Nc3ncccc3N3CCC(N)(CO)CC3)cc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1
InChIInChI=1S/C44H44F6N16O5/c45-43(46,47)25-18-24(19-57-31(25)26-20-58-35(51)33(61-26)39(69)63-36-28(4-1-12-55-36)65-14-7-41(52,22-67)8-15-65)60-38-34(62-27(21-59-38)32-30(6-3-11-54-32)71-44(48,49)50)40(70)64-37-29(5-2-13-56-37)66-16-9-42(53,23-68)10-17-66/h1-6,11-13,18-21,67-68H,7-10,14-17,22-23,52-53H2,(H2,51,58)(H,59,60)(H,55,63,69)(H,56,64,70)
InChIKeyBQXRQYSJVXUVLK-UHFFFAOYSA-N
XLogP4.51
TPSA307.58 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.93
LogP ≤ 54.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 135181605) is 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is Nc1ncc(-c2ncc(Nc3ncc(-c4ncccc4OC(F)(F)F)nc3C(=O)Nc3ncccc3N3CCC(N)(CO)CC3)cc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1.
What is the InChIKey of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is BQXRQYSJVXUVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F6N16O5/c45-43(46,47)25-18-24(19-57-31(25)26-20-58-35(51)33(61-26)39(69)63-36-28(4-1-12-55-36)65-14-7-41(52,22-67)8-15-65)60-38-34(62-27(21-59-38)32-30(6-3-11-54-32)71-44(48,49)50)40(70)64-37-29(5-2-13-56-37)66-16-9-42(53,23-68)10-17-66/h1-6,11-13,18-21,67-68H,7-10,14-17,22-23,52-53H2,(H2,51,58)(H,59,60)(H,55,63,69)(H,56,64,70).
What are the key properties of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 990.93 g/mol, XLogP of 4.51, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 135181605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).