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

C46H48F6N16O4 — CID 135182074

IUPAC3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncc(Nc4ncc(-c5ncccc5C(F)(F)F)nc4C(=O)Nc4ncccc4N4CCC(N)(CCO)CC4)cc3OC(F)(F)F)cnc2N)CC1
InChIInChI=1S/C46H48F6N16O4/c1-2-43(54)9-17-67(18-10-43)30-7-4-15-57-38(30)65-41(70)35-37(53)60-24-29(63-35)34-32(72-46(50,51)52)22-26(23-59-34)62-40-36(64-28(25-61-40)33-27(45(47,48)49)6-3-14-56-33)42(71)66-39-31(8-5-16-58-39)68-19-11-44(55,12-20-68)13-21-69/h3-8,14-16,22-25,69H,2,9-13,17-21,54-55H2,1H3,(H2,53,60)(H,61,62)(H,57,65,70)(H,58,66,71)
InChIKeyMCVHUJJCBFPYSZ-UHFFFAOYSA-N
MW1002.99 g/mol
LogP6.32
Rot. Bonds14

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

3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 135182074) has the molecular formula C46H48F6N16O4 and a molecular weight of 1002.99 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID135182074
Molecular FormulaC46H48F6N16O4
Molecular Weight1002.99 g/mol
Exact Mass1002.39
IUPAC Name3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncc(Nc4ncc(-c5ncccc5C(F)(F)F)nc4C(=O)Nc4ncccc4N4CCC(N)(CCO)CC4)cc3OC(F)(F)F)cnc2N)CC1
InChIInChI=1S/C46H48F6N16O4/c1-2-43(54)9-17-67(18-10-43)30-7-4-15-57-38(30)65-41(70)35-37(53)60-24-29(63-35)34-32(72-46(50,51)52)22-26(23-59-34)62-40-36(64-28(25-61-40)33-27(45(47,48)49)6-3-14-56-33)42(71)66-39-31(8-5-16-58-39)68-19-11-44(55,12-20-68)13-21-69/h3-8,14-16,22-25,69H,2,9-13,17-21,54-55H2,1H3,(H2,53,60)(H,61,62)(H,57,65,70)(H,58,66,71)
InChIKeyMCVHUJJCBFPYSZ-UHFFFAOYSA-N
XLogP6.32
TPSA287.35 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001002.99
LogP ≤ 56.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze 3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-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-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide (CID 135182074) is 3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is CCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncc(Nc4ncc(-c5ncccc5C(F)(F)F)nc4C(=O)Nc4ncccc4N4CCC(N)(CCO)CC4)cc3OC(F)(F)F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is MCVHUJJCBFPYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F6N16O4/c1-2-43(54)9-17-67(18-10-43)30-7-4-15-57-38(30)65-41(70)35-37(53)60-24-29(63-35)34-32(72-46(50,51)52)22-26(23-59-34)62-40-36(64-28(25-61-40)33-27(45(47,48)49)6-3-14-56-33)42(71)66-39-31(8-5-16-58-39)68-19-11-44(55,12-20-68)13-21-69/h3-8,14-16,22-25,69H,2,9-13,17-21,54-55H2,1H3,(H2,53,60)(H,61,62)(H,57,65,70)(H,58,66,71).
What are the key properties of 3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 1002.99 g/mol, XLogP of 6.32, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-amino-4-ethylpiperidin-1-yl)-2-pyridinyl]-6-[5-[[3-[[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]carbamoyl]-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]amino]-3-(trifluoromethoxy)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 135182074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).