(9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide

C27H48F2N8O — CID 163932300

IUPAC(9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide
SMILESCCC(C)/C1=C/CC(F)/C=N\C(C)C(C(=O)NC2CNCC(F)C2N2CCN3CCN(C)CC3C2)C(N)N1
InChIInChI=1S/C27H48F2N8O/c1-5-17(2)22-7-6-19(28)12-32-18(3)24(26(30)33-22)27(38)34-23-14-31-13-21(29)25(23)37-11-10-36-9-8-35(4)15-20(36)16-37/h7,12,17-21,23-26,31,33H,5-6,8-11,13-16,30H2,1-4H3,(H,34,38)/b22-7-,32-12-
InChIKeyRJSDFORQQHIQCC-RCQGUWRTSA-N
MW538.73 g/mol
LogP0.33
Rot. Bonds5

About (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide

(9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide (PubChem CID 163932300) has the molecular formula C27H48F2N8O and a molecular weight of 538.73 g/mol. Its IUPAC name is (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide.

Molecular Properties

Compound Name(9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide
PubChem CID163932300
Molecular FormulaC27H48F2N8O
Molecular Weight538.73 g/mol
Exact Mass538.39
IUPAC Name(9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide
SMILESCCC(C)/C1=C/CC(F)/C=N\C(C)C(C(=O)NC2CNCC(F)C2N2CCN3CCN(C)CC3C2)C(N)N1
InChIInChI=1S/C27H48F2N8O/c1-5-17(2)22-7-6-19(28)12-32-18(3)24(26(30)33-22)27(38)34-23-14-31-13-21(29)25(23)37-11-10-36-9-8-35(4)15-20(36)16-37/h7,12,17-21,23-26,31,33H,5-6,8-11,13-16,30H2,1-4H3,(H,34,38)/b22-7-,32-12-
InChIKeyRJSDFORQQHIQCC-RCQGUWRTSA-N
XLogP0.33
TPSA101.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.73
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide?
The IUPAC name of (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide (CID 163932300) is (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide.
What is the SMILES notation for (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide?
The canonical SMILES for (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide is CCC(C)/C1=C/CC(F)/C=N\C(C)C(C(=O)NC2CNCC(F)C2N2CCN3CCN(C)CC3C2)C(N)N1.
What is the InChIKey of (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide?
The InChIKey is RJSDFORQQHIQCC-RCQGUWRTSA-N. The full InChI is InChI=1S/C27H48F2N8O/c1-5-17(2)22-7-6-19(28)12-32-18(3)24(26(30)33-22)27(38)34-23-14-31-13-21(29)25(23)37-11-10-36-9-8-35(4)15-20(36)16-37/h7,12,17-21,23-26,31,33H,5-6,8-11,13-16,30H2,1-4H3,(H,34,38)/b22-7-,32-12-.
What are the key properties of (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide?
(9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide has a molecular weight of 538.73 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-2-amino-10-butan-2-yl-7-fluoro-N-[5-fluoro-4-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-4-methyl-1,2,3,4,7,8-hexahydro-1,5-diazecine-3-carboxamide is sourced from PubChem (CID 163932300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).