3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide

C29H34FN7O3 — CID 118114677

IUPAC3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCNCC5)c(F)c4)n3)C2)cc1
InChIInChI=1S/C29H34FN7O3/c1-40-22-7-4-19(5-8-22)29(39)35-21-3-2-14-37(17-21)25-16-33-26(27(31)38)28(36-25)34-20-6-9-23(24(30)15-20)18-10-12-32-13-11-18/h4-9,15-16,18,21,32H,2-3,10-14,17H2,1H3,(H2,31,38)(H,34,36)(H,35,39)/t21-/m1/s1
InChIKeyNOGZQTIFJFLZQV-OAQYLSRUSA-N
MW547.64 g/mol
LogP3.33
Rot. Bonds8

About 3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide

3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114677) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 g/mol. Its IUPAC name is 3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118114677
Molecular FormulaC29H34FN7O3
Molecular Weight547.64 g/mol
Exact Mass547.27
IUPAC Name3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCNCC5)c(F)c4)n3)C2)cc1
InChIInChI=1S/C29H34FN7O3/c1-40-22-7-4-19(5-8-22)29(39)35-21-3-2-14-37(17-21)25-16-33-26(27(31)38)28(36-25)34-20-6-9-23(24(30)15-20)18-10-12-32-13-11-18/h4-9,15-16,18,21,32H,2-3,10-14,17H2,1H3,(H2,31,38)(H,34,36)(H,35,39)/t21-/m1/s1
InChIKeyNOGZQTIFJFLZQV-OAQYLSRUSA-N
XLogP3.33
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (CID 118114677) is 3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is COc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCNCC5)c(F)c4)n3)C2)cc1.
What is the InChIKey of 3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is NOGZQTIFJFLZQV-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34FN7O3/c1-40-22-7-4-19(5-8-22)29(39)35-21-3-2-14-37(17-21)25-16-33-26(27(31)38)28(36-25)34-20-6-9-23(24(30)15-20)18-10-12-32-13-11-18/h4-9,15-16,18,21,32H,2-3,10-14,17H2,1H3,(H2,31,38)(H,34,36)(H,35,39)/t21-/m1/s1.
What are the key properties of 3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-piperidin-4-ylanilino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).