3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide

C25H25ClF3N7O2 — CID 59708601

IUPAC3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1C(=O)NC1CCCNC1
InChIInChI=1S/C25H25ClF3N7O2/c26-19-8-7-16(10-18(19)25(27,28)29)35-24(38)33-11-14-3-5-15(6-4-14)20-13-32-22(30)21(36-20)23(37)34-17-2-1-9-31-12-17/h3-8,10,13,17,31H,1-2,9,11-12H2,(H2,30,32)(H,34,37)(H2,33,35,38)
InChIKeyJEMHYIGWRXZFMG-UHFFFAOYSA-N
MW547.97 g/mol
LogP4.20
Rot. Bonds6

About 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide

3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide (PubChem CID 59708601) has the molecular formula C25H25ClF3N7O2 and a molecular weight of 547.97 g/mol. Its IUPAC name is 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide
PubChem CID59708601
Molecular FormulaC25H25ClF3N7O2
Molecular Weight547.97 g/mol
Exact Mass547.17
IUPAC Name3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1C(=O)NC1CCCNC1
InChIInChI=1S/C25H25ClF3N7O2/c26-19-8-7-16(10-18(19)25(27,28)29)35-24(38)33-11-14-3-5-15(6-4-14)20-13-32-22(30)21(36-20)23(37)34-17-2-1-9-31-12-17/h3-8,10,13,17,31H,1-2,9,11-12H2,(H2,30,32)(H,34,37)(H2,33,35,38)
InChIKeyJEMHYIGWRXZFMG-UHFFFAOYSA-N
XLogP4.20
TPSA134.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.97
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 68187445
CID 118873351
CID 118873351
CID 9861510
CID 9861510
CID 44439449
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CID 44576715
CID 44576715
CID 44576716
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CID 52937258
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CID 52937554
CID 52937554

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide (CID 59708601) is 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide is Nc1ncc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1C(=O)NC1CCCNC1.
What is the InChIKey of 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide?
The InChIKey is JEMHYIGWRXZFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O2/c26-19-8-7-16(10-18(19)25(27,28)29)35-24(38)33-11-14-3-5-15(6-4-14)20-13-32-22(30)21(36-20)23(37)34-17-2-1-9-31-12-17/h3-8,10,13,17,31H,1-2,9,11-12H2,(H2,30,32)(H,34,37)(H2,33,35,38).
What are the key properties of 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide?
3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide has a molecular weight of 547.97 g/mol, XLogP of 4.20, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-N-piperidin-3-ylpyrazine-2-carboxamide is sourced from PubChem (CID 59708601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).