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

C42H40F6N16O3 — CID 135181604

IUPAC3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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)CC3)cc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C42H40F6N16O3/c43-41(44,45)25-18-24(19-55-31(25)26-20-56-35(51)33(59-26)39(65)61-36-28(4-1-12-53-36)63-14-7-22(49)8-15-63)58-38-34(60-27(21-57-38)32-30(6-3-11-52-32)67-42(46,47)48)40(66)62-37-29(5-2-13-54-37)64-16-9-23(50)10-17-64/h1-6,11-13,18-23H,7-10,14-17,49-50H2,(H2,51,56)(H,57,58)(H,53,61,65)(H,54,62,66)
InChIKeyBPYPSNOFZHKCTI-UHFFFAOYSA-N
MW930.88 g/mol
LogP5.78
Rot. Bonds11

About 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 135181604) has the molecular formula C42H40F6N16O3 and a molecular weight of 930.88 g/mol. Its IUPAC name is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID135181604
Molecular FormulaC42H40F6N16O3
Molecular Weight930.88 g/mol
Exact Mass930.34
IUPAC Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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)CC3)cc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C42H40F6N16O3/c43-41(44,45)25-18-24(19-55-31(25)26-20-56-35(51)33(59-26)39(65)61-36-28(4-1-12-53-36)63-14-7-22(49)8-15-63)58-38-34(60-27(21-57-38)32-30(6-3-11-52-32)67-42(46,47)48)40(66)62-37-29(5-2-13-54-37)64-16-9-23(50)10-17-64/h1-6,11-13,18-23H,7-10,14-17,49-50H2,(H2,51,56)(H,57,58)(H,53,61,65)(H,54,62,66)
InChIKeyBPYPSNOFZHKCTI-UHFFFAOYSA-N
XLogP5.78
TPSA267.12 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500930.88
LogP ≤ 55.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 135181604) is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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)CC3)cc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-1-yl)-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethoxy)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is BPYPSNOFZHKCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F6N16O3/c43-41(44,45)25-18-24(19-55-31(25)26-20-56-35(51)33(59-26)39(65)61-36-28(4-1-12-53-36)63-14-7-22(49)8-15-63)58-38-34(60-27(21-57-38)32-30(6-3-11-52-32)67-42(46,47)48)40(66)62-37-29(5-2-13-54-37)64-16-9-23(50)10-17-64/h1-6,11-13,18-23H,7-10,14-17,49-50H2,(H2,51,56)(H,57,58)(H,53,61,65)(H,54,62,66).
What are the key properties of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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 930.88 g/mol, XLogP of 5.78, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-(4-aminopiperidin-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 135181604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).